REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3eeq_1_A DATA FIRST_RESID 8 DATA SEQUENCE SLIENLWRGI CIISASEDAF SAGETIKEKL KSFEIPVVHY RYKDAEIETI DATA SEQUENCE WKcYDAIVFV MALEGATRIV CKYAKSKTED PAIVCIDDKI NYVIPLLGGH DATA SEQUENCE WGANDIAREL SVILNSTPII TXXXXXXXKL SIERIANILI AKIINPENIV DATA SEQUENCE KINAALLRDE SIcIDGIDVN VNFPENIKVX XXXcSYIISL RGDKEYKDKI DATA SEQUENCE VVWLKPLKIS IGIGSKKDVK MEEIRDGIYK VLERLNLKRE RIGIIASIRE DATA SEQUENCE EVKKIADEFN VRFRLVNEEE INNFMNPcLT PPSKTXXXXX XKGVAEISAL DATA SEQUENCE IAGGRNSKLI LRKIAISRNS TIAVATYE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.570 174.600 -0.050 0.000 1.055 8 S CA 0.000 58.184 58.200 -0.026 0.000 1.107 8 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 9 L N 2.432 123.613 121.223 -0.069 0.000 2.081 9 L HA 0.111 4.452 4.340 0.002 0.000 0.212 9 L C 1.960 178.770 176.870 -0.100 0.000 1.080 9 L CA 1.841 56.624 54.840 -0.095 0.000 0.754 9 L CB -0.932 41.083 42.059 -0.073 0.000 0.893 9 L HN 0.912 nan 8.230 nan 0.000 0.433 10 I N -0.697 119.827 120.570 -0.077 0.000 2.286 10 I HA -0.251 3.920 4.170 0.002 0.000 0.248 10 I C 2.077 178.171 176.117 -0.040 0.000 1.115 10 I CA 1.163 62.421 61.300 -0.070 0.000 1.392 10 I CB -0.082 37.865 38.000 -0.089 0.000 1.065 10 I HN 0.362 nan 8.210 nan 0.000 0.418 11 E N 0.260 120.454 120.200 -0.010 0.000 2.347 11 E HA -0.129 4.222 4.350 0.002 0.000 0.196 11 E C 1.136 177.763 176.600 0.045 0.000 1.008 11 E CA 0.589 57.027 56.400 0.063 0.000 0.852 11 E CB -0.366 29.393 29.700 0.099 0.000 0.783 11 E HN 0.643 nan 8.360 nan 0.000 0.505 12 N N 0.521 119.133 118.700 -0.147 0.000 2.383 12 N HA 0.052 4.793 4.740 0.002 0.000 0.192 12 N C 0.041 175.079 175.510 -0.786 0.000 1.141 12 N CA -0.051 52.661 53.050 -0.563 0.000 0.851 12 N CB 0.360 38.528 38.487 -0.532 0.000 0.976 12 N HN 0.045 nan 8.380 nan 0.000 0.465 13 L N 1.470 122.504 121.223 -0.313 0.000 2.399 13 L HA 0.123 4.464 4.340 0.002 0.000 0.257 13 L C 0.724 177.596 176.870 0.003 0.000 1.236 13 L CA -0.486 54.253 54.840 -0.168 0.000 1.144 13 L CB -0.164 41.863 42.059 -0.054 0.000 1.379 13 L HN 0.202 nan 8.230 nan 0.000 0.414 14 W N 1.002 122.305 121.300 0.005 0.000 2.436 14 W HA -0.020 4.641 4.660 0.002 0.000 0.284 14 W C 1.923 178.433 176.519 -0.015 0.000 1.225 14 W CA 0.268 57.611 57.345 -0.003 0.000 1.271 14 W CB -0.257 29.197 29.460 -0.009 0.000 1.114 14 W HN 0.435 nan 8.180 nan 0.000 0.559 15 R N -0.004 120.597 120.500 0.169 0.000 2.320 15 R HA 0.316 4.657 4.340 0.002 0.000 0.211 15 R C 0.940 177.255 176.300 0.025 0.000 0.931 15 R CA 0.650 56.775 56.100 0.040 0.000 1.071 15 R CB -0.282 30.003 30.300 -0.026 0.000 1.025 15 R HN 0.033 nan 8.270 nan 0.000 0.495 16 G N 0.938 109.807 108.800 0.115 0.000 2.757 16 G HA2 -0.238 3.723 3.960 0.002 0.000 0.638 16 G HA3 -0.238 3.723 3.960 0.002 0.000 0.638 16 G C -0.659 174.399 174.900 0.264 0.000 1.344 16 G CA -0.940 44.272 45.100 0.187 0.000 0.855 16 G HN 0.114 nan 8.290 nan 0.000 0.537 17 I N 0.058 120.753 120.570 0.208 0.000 2.378 17 I HA 0.431 4.602 4.170 0.002 0.000 0.291 17 I C 0.498 176.584 176.117 -0.053 0.000 0.992 17 I CA -0.623 60.719 61.300 0.070 0.000 1.154 17 I CB 1.745 39.743 38.000 -0.004 0.000 1.315 17 I HN 0.708 nan 8.210 nan 0.000 0.448 18 C N 8.159 127.275 119.300 -0.308 0.000 2.285 18 C HA 0.562 5.023 4.460 0.002 0.000 0.335 18 C C 0.124 174.931 174.990 -0.306 0.000 1.267 18 C CA -0.506 58.197 59.018 -0.526 0.000 1.762 18 C CB -0.720 26.469 27.740 -0.919 0.000 2.365 18 C HN 0.583 nan 8.230 nan 0.000 0.527 19 I N 7.563 128.018 120.570 -0.191 0.000 2.336 19 I HA 0.438 4.609 4.170 0.002 0.000 0.292 19 I C -0.201 175.921 176.117 0.008 0.000 0.991 19 I CA -0.093 61.107 61.300 -0.166 0.000 1.227 19 I CB 0.936 38.793 38.000 -0.238 0.000 1.366 19 I HN 0.386 nan 8.210 nan 0.000 0.466 20 I N 5.589 126.128 120.570 -0.052 0.000 2.410 20 I HA 0.300 4.471 4.170 0.002 0.000 0.286 20 I C 0.096 176.332 176.117 0.198 0.000 1.009 20 I CA -0.250 61.130 61.300 0.135 0.000 1.111 20 I CB 1.550 39.580 38.000 0.051 0.000 1.262 20 I HN 0.573 nan 8.210 nan 0.000 0.443 21 S N 3.906 119.803 115.700 0.328 0.000 2.621 21 S HA 0.841 5.312 4.470 0.002 0.000 0.302 21 S C 0.319 175.101 174.600 0.303 0.000 1.093 21 S CA -0.375 58.003 58.200 0.296 0.000 1.017 21 S CB 2.583 66.003 63.200 0.367 0.000 1.077 21 S HN 0.683 nan 8.310 nan 0.000 0.517 22 A N 0.782 123.735 122.820 0.220 0.000 2.456 22 A HA 0.550 4.871 4.320 0.002 0.000 0.237 22 A C 0.881 178.570 177.584 0.174 0.000 1.217 22 A CA 0.342 52.505 52.037 0.211 0.000 0.962 22 A CB -0.381 18.691 19.000 0.120 0.000 1.079 22 A HN 1.132 nan 8.150 nan 0.000 0.536 23 S N -1.757 114.041 115.700 0.163 0.000 2.801 23 S HA 0.686 5.157 4.470 0.002 0.000 0.312 23 S C 1.063 175.763 174.600 0.166 0.000 1.112 23 S CA 0.511 58.791 58.200 0.134 0.000 0.943 23 S CB 0.927 64.188 63.200 0.101 0.000 1.269 23 S HN 0.517 nan 8.310 nan 0.000 0.558 24 E N 0.672 120.946 120.200 0.124 0.000 2.046 24 E HA -0.080 4.271 4.350 0.002 0.000 0.190 24 E C 1.428 178.133 176.600 0.175 0.000 0.982 24 E CA 1.680 58.161 56.400 0.135 0.000 0.800 24 E CB -1.530 28.214 29.700 0.073 0.000 0.756 24 E HN 0.738 nan 8.360 nan 0.000 0.449 25 D N 0.460 120.933 120.400 0.122 0.000 2.092 25 D HA -0.074 4.568 4.640 0.002 0.000 0.193 25 D C 2.277 178.646 176.300 0.116 0.000 0.994 25 D CA 1.938 56.000 54.000 0.103 0.000 0.828 25 D CB -0.704 40.136 40.800 0.067 0.000 0.963 25 D HN 0.471 nan 8.370 nan 0.000 0.450 26 A N 0.686 123.581 122.820 0.125 0.000 1.903 26 A HA -0.240 4.081 4.320 0.002 0.000 0.219 26 A C 2.181 179.859 177.584 0.156 0.000 1.191 26 A CA 1.561 53.671 52.037 0.122 0.000 0.638 26 A CB -1.231 17.854 19.000 0.142 0.000 0.823 26 A HN 0.272 nan 8.150 nan 0.000 0.451 27 F N 0.776 120.805 119.950 0.132 0.000 2.126 27 F HA -0.177 4.351 4.527 0.002 0.000 0.299 27 F C 2.765 178.676 175.800 0.185 0.000 1.096 27 F CA 1.974 60.108 58.000 0.223 0.000 1.255 27 F CB -0.309 38.785 39.000 0.157 0.000 0.997 27 F HN 0.255 nan 8.300 nan 0.000 0.479 28 S N -0.090 115.732 115.700 0.203 0.000 2.371 28 S HA -0.075 4.396 4.470 0.002 0.000 0.224 28 S C 2.319 176.895 174.600 -0.039 0.000 1.029 28 S CA 0.946 59.198 58.200 0.087 0.000 0.978 28 S CB -0.774 62.505 63.200 0.131 0.000 0.833 28 S HN 0.484 nan 8.310 nan 0.000 0.466 29 A N 0.905 123.704 122.820 -0.035 0.000 1.948 29 A HA 0.038 4.359 4.320 0.002 0.000 0.220 29 A C 2.316 179.787 177.584 -0.189 0.000 1.177 29 A CA 1.945 53.932 52.037 -0.084 0.000 0.636 29 A CB -1.654 17.314 19.000 -0.054 0.000 0.815 29 A HN 0.653 nan 8.150 nan 0.000 0.449 30 G N -0.983 107.630 108.800 -0.312 0.000 2.421 30 G HA2 -0.113 3.848 3.960 0.002 0.000 0.217 30 G HA3 -0.113 3.848 3.960 0.002 0.000 0.217 30 G C 1.406 175.892 174.900 -0.691 0.000 1.143 30 G CA 0.873 45.587 45.100 -0.644 0.000 0.784 30 G HN 0.459 nan 8.290 nan 0.000 0.541 31 E N 0.603 120.507 120.200 -0.493 0.000 2.072 31 E HA -0.072 4.279 4.350 0.002 0.000 0.191 31 E C 2.792 179.292 176.600 -0.167 0.000 0.985 31 E CA 1.171 57.404 56.400 -0.279 0.000 0.801 31 E CB -0.787 28.795 29.700 -0.196 0.000 0.750 31 E HN 0.285 nan 8.360 nan 0.000 0.452 32 T N 1.936 116.407 114.554 -0.138 0.000 2.652 32 T HA -0.128 4.223 4.350 0.002 0.000 0.267 32 T C 2.143 176.789 174.700 -0.090 0.000 1.039 32 T CA 1.241 63.290 62.100 -0.086 0.000 1.153 32 T CB -0.296 68.531 68.868 -0.068 0.000 0.863 32 T HN 0.109 nan 8.240 nan 0.000 0.428 33 I N 0.896 121.385 120.570 -0.134 0.000 2.208 33 I HA -0.207 3.965 4.170 0.002 0.000 0.245 33 I C 2.588 178.641 176.117 -0.107 0.000 1.097 33 I CA 1.396 62.623 61.300 -0.122 0.000 1.363 33 I CB -0.371 37.532 38.000 -0.162 0.000 1.051 33 I HN 0.213 nan 8.210 nan 0.000 0.413 34 K N 0.993 121.303 120.400 -0.150 0.000 2.009 34 K HA -0.235 4.086 4.320 0.002 0.000 0.210 34 K C 2.109 178.688 176.600 -0.035 0.000 1.049 34 K CA 1.598 57.825 56.287 -0.100 0.000 0.929 34 K CB -0.016 32.411 32.500 -0.121 0.000 0.714 34 K HN 0.139 nan 8.250 nan 0.000 0.440 35 E N 0.917 121.098 120.200 -0.032 0.000 2.118 35 E HA -0.173 4.178 4.350 0.002 0.000 0.195 35 E C 1.886 178.509 176.600 0.039 0.000 0.992 35 E CA 1.256 57.657 56.400 0.002 0.000 0.804 35 E CB 0.020 29.717 29.700 -0.004 0.000 0.741 35 E HN 0.382 nan 8.360 nan 0.000 0.458 36 K N 0.200 120.630 120.400 0.049 0.000 2.103 36 K HA -0.008 4.313 4.320 0.002 0.000 0.204 36 K C 2.353 179.091 176.600 0.230 0.000 1.052 36 K CA 0.548 56.917 56.287 0.138 0.000 0.945 36 K CB -0.062 32.497 32.500 0.098 0.000 0.722 36 K HN 0.078 nan 8.250 nan 0.000 0.443 37 L N 1.199 122.490 121.223 0.113 0.000 2.027 37 L HA -0.201 4.140 4.340 0.002 0.000 0.206 37 L C 2.205 179.184 176.870 0.181 0.000 1.074 37 L CA 1.061 55.978 54.840 0.128 0.000 0.745 37 L CB -0.450 41.628 42.059 0.032 0.000 0.898 37 L HN 0.067 nan 8.230 nan 0.000 0.433 38 K N 0.097 120.560 120.400 0.105 0.000 2.089 38 K HA -0.192 4.129 4.320 0.002 0.000 0.210 38 K C 2.164 178.806 176.600 0.070 0.000 1.048 38 K CA 1.746 58.078 56.287 0.075 0.000 0.926 38 K CB -0.923 31.601 32.500 0.040 0.000 0.714 38 K HN 0.230 nan 8.250 nan 0.000 0.448 39 S N 0.610 116.350 115.700 0.067 0.000 2.392 39 S HA -0.134 4.337 4.470 0.002 0.000 0.232 39 S C 1.498 175.978 174.600 -0.199 0.000 1.041 39 S CA 1.444 59.591 58.200 -0.088 0.000 1.026 39 S CB -0.282 62.819 63.200 -0.165 0.000 0.845 39 S HN 0.299 nan 8.310 nan 0.000 0.465 40 F N 0.423 120.377 119.950 0.005 0.000 2.639 40 F HA 0.292 4.820 4.527 0.002 0.000 0.302 40 F C 0.484 176.297 175.800 0.022 0.000 1.097 40 F CA -0.341 57.666 58.000 0.012 0.000 1.294 40 F CB -0.106 38.898 39.000 0.008 0.000 1.027 40 F HN -0.067 nan 8.300 nan 0.000 0.550 41 E N 0.539 120.824 120.200 0.142 0.000 2.513 41 E HA -0.217 4.134 4.350 0.002 0.000 0.257 41 E C -0.479 176.196 176.600 0.125 0.000 1.098 41 E CA 0.337 56.799 56.400 0.103 0.000 0.752 41 E CB -1.752 27.994 29.700 0.078 0.000 1.324 41 E HN 0.405 nan 8.360 nan 0.000 0.403 42 I N 1.425 122.077 120.570 0.137 0.000 2.304 42 I HA 0.240 4.411 4.170 0.002 0.000 0.291 42 I C -1.883 174.293 176.117 0.099 0.000 1.018 42 I CA -2.325 59.044 61.300 0.115 0.000 1.260 42 I CB 0.772 38.825 38.000 0.089 0.000 1.390 42 I HN -0.147 nan 8.210 nan 0.000 0.475 43 P HA 0.044 nan 4.420 nan 0.000 0.265 43 P C -0.757 176.613 177.300 0.116 0.000 1.193 43 P CA 0.090 63.251 63.100 0.102 0.000 0.765 43 P CB 1.102 32.865 31.700 0.105 0.000 0.823 44 V N 4.459 124.436 119.914 0.106 0.000 2.752 44 V HA 0.371 4.492 4.120 0.002 0.000 0.302 44 V C -1.231 174.904 176.094 0.067 0.000 1.133 44 V CA -0.636 61.713 62.300 0.081 0.000 0.919 44 V CB 2.451 34.292 31.823 0.030 0.000 1.026 44 V HN 0.210 nan 8.190 nan 0.000 0.429 45 V N 6.207 126.150 119.914 0.048 0.000 2.588 45 V HA 0.524 4.645 4.120 0.002 0.000 0.304 45 V C -0.439 175.603 176.094 -0.088 0.000 1.042 45 V CA -0.605 61.671 62.300 -0.041 0.000 0.877 45 V CB 1.802 33.603 31.823 -0.036 0.000 0.996 45 V HN 0.963 nan 8.190 nan 0.000 0.425 46 H N 4.087 123.019 119.070 -0.231 0.000 2.504 46 H HA 0.532 5.089 4.556 0.001 0.000 0.322 46 H C -1.732 173.483 175.328 -0.190 0.000 1.055 46 H CA -0.540 55.396 56.048 -0.186 0.000 1.231 46 H CB 0.932 30.578 29.762 -0.195 0.000 1.417 46 H HN 0.617 nan 8.280 nan 0.000 0.472 47 Y N 3.493 123.837 120.300 0.073 0.000 2.377 47 Y HA 0.282 4.833 4.550 0.001 0.000 0.339 47 Y C 0.456 176.380 175.900 0.040 0.000 1.011 47 Y CA -0.883 57.220 58.100 0.006 0.000 1.093 47 Y CB 1.147 39.632 38.460 0.041 0.000 1.201 47 Y HN 0.531 nan 8.280 nan 0.000 0.455 48 R N 1.654 122.278 120.500 0.208 0.000 2.623 48 R HA -0.078 4.264 4.340 0.002 0.000 0.271 48 R C 0.579 177.053 176.300 0.291 0.000 1.043 48 R CA -0.006 56.246 56.100 0.253 0.000 1.083 48 R CB 0.329 30.718 30.300 0.148 0.000 0.974 48 R HN 0.808 nan 8.270 nan 0.000 0.436 49 Y N 3.651 124.053 120.300 0.170 0.000 2.256 49 Y HA -0.308 4.242 4.550 0.001 0.000 0.288 49 Y C 2.368 178.320 175.900 0.087 0.000 1.155 49 Y CA 2.481 60.663 58.100 0.136 0.000 1.203 49 Y CB -0.400 38.152 38.460 0.154 0.000 0.980 49 Y HN 0.735 nan 8.280 nan 0.000 0.530 50 K N 0.099 120.522 120.400 0.038 0.000 2.074 50 K HA -0.193 4.128 4.320 0.002 0.000 0.209 50 K C 1.530 178.083 176.600 -0.079 0.000 1.048 50 K CA 2.127 58.376 56.287 -0.064 0.000 0.926 50 K CB -1.111 31.386 32.500 -0.004 0.000 0.713 50 K HN 0.546 nan 8.250 nan 0.000 0.444 51 D N -0.351 120.050 120.400 0.002 0.000 2.340 51 D HA 0.221 4.862 4.640 0.002 0.000 0.220 51 D C 0.166 176.398 176.300 -0.113 0.000 1.039 51 D CA 0.629 54.638 54.000 0.015 0.000 0.866 51 D CB 0.090 40.988 40.800 0.164 0.000 0.913 51 D HN 0.532 nan 8.370 nan 0.000 0.523 52 A N 1.112 123.825 122.820 -0.178 0.000 2.252 52 A HA 0.233 4.554 4.320 0.002 0.000 0.309 52 A C 0.113 177.548 177.584 -0.248 0.000 1.285 52 A CA -0.458 51.395 52.037 -0.307 0.000 0.900 52 A CB 0.482 19.430 19.000 -0.086 0.000 1.157 52 A HN -0.031 nan 8.150 nan 0.000 0.536 53 E N 3.228 123.267 120.200 -0.268 0.000 1.963 53 E HA 0.282 4.633 4.350 0.002 0.000 0.274 53 E C 0.083 176.601 176.600 -0.138 0.000 1.061 53 E CA -0.360 55.947 56.400 -0.155 0.000 0.847 53 E CB 0.167 29.801 29.700 -0.110 0.000 1.083 53 E HN 0.658 nan 8.360 nan 0.000 0.402 54 I N 3.745 124.250 120.570 -0.109 0.000 2.361 54 I HA -0.245 3.926 4.170 0.002 0.000 0.251 54 I C 2.242 178.162 176.117 -0.329 0.000 1.133 54 I CA 1.090 62.308 61.300 -0.138 0.000 1.413 54 I CB -0.165 37.788 38.000 -0.078 0.000 1.073 54 I HN 0.615 nan 8.210 nan 0.000 0.424 55 E N 0.246 120.213 120.200 -0.388 0.000 2.085 55 E HA -0.262 4.089 4.350 0.002 0.000 0.194 55 E C 2.185 178.755 176.600 -0.049 0.000 0.994 55 E CA 2.115 58.333 56.400 -0.305 0.000 0.801 55 E CB 0.031 29.721 29.700 -0.016 0.000 0.743 55 E HN 0.641 nan 8.360 nan 0.000 0.453 56 T N -1.317 113.231 114.554 -0.011 0.000 2.937 56 T HA 0.007 4.358 4.350 0.002 0.000 0.260 56 T C 1.993 176.766 174.700 0.122 0.000 1.051 56 T CA 0.558 62.691 62.100 0.055 0.000 1.141 56 T CB -0.384 68.506 68.868 0.036 0.000 0.879 56 T HN 0.098 nan 8.240 nan 0.000 0.459 57 I N 0.162 120.798 120.570 0.110 0.000 2.194 57 I HA -0.185 3.986 4.170 0.002 0.000 0.246 57 I C 2.545 178.830 176.117 0.279 0.000 1.093 57 I CA 1.569 63.001 61.300 0.221 0.000 1.355 57 I CB -0.399 37.630 38.000 0.048 0.000 1.046 57 I HN 0.412 nan 8.210 nan 0.000 0.413 58 W N 2.182 123.486 121.300 0.007 0.000 2.364 58 W HA -0.215 4.446 4.660 0.001 0.000 0.281 58 W C 1.926 178.485 176.519 0.066 0.000 1.219 58 W CA 1.472 58.833 57.345 0.026 0.000 1.220 58 W CB -0.002 29.420 29.460 -0.063 0.000 1.127 58 W HN 0.154 nan 8.180 nan 0.000 0.556 59 K N -1.357 119.191 120.400 0.247 0.000 2.374 59 K HA 0.027 4.348 4.320 0.002 0.000 0.196 59 K C 1.312 177.953 176.600 0.069 0.000 1.023 59 K CA 0.169 56.543 56.287 0.145 0.000 1.103 59 K CB 0.223 32.810 32.500 0.145 0.000 0.848 59 K HN 0.012 nan 8.250 nan 0.000 0.528 60 c N -0.375 118.277 118.600 0.086 0.000 3.403 60 c HA 0.302 4.873 4.570 0.002 0.000 0.317 60 c C 0.119 174.070 174.090 -0.231 0.000 1.346 60 c CA -0.530 55.771 56.329 -0.047 0.000 1.743 60 c CB -0.270 42.210 42.510 -0.050 0.000 2.308 60 c HN 0.224 nan 8.230 nan 0.000 0.675 61 Y N 0.550 120.847 120.300 -0.005 0.000 2.562 61 Y HA 0.349 4.900 4.550 0.002 0.000 0.343 61 Y C 0.823 176.686 175.900 -0.062 0.000 1.025 61 Y CA -0.644 57.447 58.100 -0.016 0.000 1.082 61 Y CB 0.838 39.290 38.460 -0.013 0.000 1.264 61 Y HN -0.088 nan 8.280 nan 0.000 0.478 62 D N 0.814 121.273 120.400 0.097 0.000 2.323 62 D HA 0.249 4.890 4.640 0.002 0.000 0.209 62 D C -0.037 176.273 176.300 0.016 0.000 0.973 62 D CA 0.732 54.742 54.000 0.016 0.000 0.874 62 D CB 0.440 41.234 40.800 -0.009 0.000 0.930 62 D HN 0.493 nan 8.370 nan 0.000 0.521 63 A N -0.058 122.779 122.820 0.030 0.000 2.606 63 A HA 0.686 5.007 4.320 0.002 0.000 0.293 63 A C -1.439 176.093 177.584 -0.087 0.000 1.082 63 A CA -0.619 51.404 52.037 -0.024 0.000 0.685 63 A CB 1.326 20.317 19.000 -0.015 0.000 1.284 63 A HN -0.001 nan 8.150 nan 0.000 0.408 64 I N 0.834 121.317 120.570 -0.146 0.000 2.582 64 I HA 0.465 4.636 4.170 0.002 0.000 0.292 64 I C -1.031 174.923 176.117 -0.272 0.000 1.066 64 I CA -1.038 60.089 61.300 -0.289 0.000 1.053 64 I CB 2.223 39.985 38.000 -0.397 0.000 1.241 64 I HN 0.308 nan 8.210 nan 0.000 0.421 65 V N 6.147 125.870 119.914 -0.318 0.000 2.357 65 V HA 0.373 4.494 4.120 0.002 0.000 0.284 65 V C -0.528 175.387 176.094 -0.299 0.000 1.018 65 V CA -0.419 61.758 62.300 -0.205 0.000 0.841 65 V CB 1.099 32.832 31.823 -0.150 0.000 0.991 65 V HN 0.363 nan 8.190 nan 0.000 0.437 66 F N 3.940 123.887 119.950 -0.005 0.000 2.411 66 F HA 0.433 4.961 4.527 0.001 0.000 0.350 66 F C 0.392 176.184 175.800 -0.013 0.000 1.114 66 F CA -0.587 57.411 58.000 -0.003 0.000 1.135 66 F CB 1.431 40.427 39.000 -0.007 0.000 1.120 66 F HN 0.171 nan 8.300 nan 0.000 0.495 67 V N 6.562 126.553 119.914 0.128 0.000 2.288 67 V HA 0.523 4.644 4.120 0.002 0.000 0.266 67 V C -0.031 176.121 176.094 0.097 0.000 1.048 67 V CA -0.227 62.117 62.300 0.075 0.000 0.842 67 V CB -0.206 31.624 31.823 0.011 0.000 1.064 67 V HN 0.841 nan 8.190 nan 0.000 0.472 68 M N 2.730 122.382 119.600 0.087 0.000 3.118 68 M HA 0.760 5.241 4.480 0.002 0.000 0.276 68 M C -0.741 175.585 176.300 0.043 0.000 1.099 68 M CA -0.845 54.491 55.300 0.059 0.000 0.802 68 M CB 1.487 34.110 32.600 0.038 0.000 1.618 68 M HN 0.342 nan 8.290 nan 0.000 0.535 69 A N 1.018 123.852 122.820 0.024 0.000 2.531 69 A HA 0.369 4.690 4.320 0.002 0.000 0.236 69 A C 0.807 178.388 177.584 -0.004 0.000 1.062 69 A CA -0.271 51.776 52.037 0.016 0.000 0.760 69 A CB 0.156 19.161 19.000 0.008 0.000 0.995 69 A HN 0.933 nan 8.150 nan 0.000 0.501 70 L N 1.671 122.894 121.223 -0.000 0.000 2.129 70 L HA -0.193 4.148 4.340 0.002 0.000 0.212 70 L C 2.079 178.920 176.870 -0.049 0.000 1.087 70 L CA 2.602 57.430 54.840 -0.019 0.000 0.757 70 L CB -0.600 41.447 42.059 -0.019 0.000 0.896 70 L HN 0.950 nan 8.230 nan 0.000 0.434 71 E N -1.068 119.107 120.200 -0.043 0.000 2.051 71 E HA -0.186 4.165 4.350 0.002 0.000 0.192 71 E C 2.076 178.630 176.600 -0.077 0.000 0.991 71 E CA 1.048 57.418 56.400 -0.051 0.000 0.799 71 E CB -0.452 29.228 29.700 -0.034 0.000 0.748 71 E HN 0.642 nan 8.360 nan 0.000 0.449 72 G N 0.330 109.079 108.800 -0.086 0.000 2.422 72 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 72 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 72 G C 1.569 176.329 174.900 -0.232 0.000 1.140 72 G CA 0.756 45.777 45.100 -0.132 0.000 0.775 72 G HN 0.374 nan 8.290 nan 0.000 0.545 73 A N 0.898 123.574 122.820 -0.240 0.000 1.930 73 A HA 0.006 4.327 4.320 0.002 0.000 0.217 73 A C 2.646 180.009 177.584 -0.368 0.000 1.175 73 A CA 2.496 54.270 52.037 -0.439 0.000 0.627 73 A CB -0.916 17.941 19.000 -0.238 0.000 0.815 73 A HN 0.475 nan 8.150 nan 0.000 0.443 74 T N -2.259 112.183 114.554 -0.187 0.000 2.812 74 T HA -0.117 4.234 4.350 0.002 0.000 0.264 74 T C 1.972 176.605 174.700 -0.112 0.000 1.042 74 T CA 1.036 63.066 62.100 -0.116 0.000 1.140 74 T CB -0.361 68.466 68.868 -0.068 0.000 0.870 74 T HN 0.453 nan 8.240 nan 0.000 0.445 75 R N 0.788 121.217 120.500 -0.118 0.000 2.143 75 R HA -0.106 4.235 4.340 0.002 0.000 0.239 75 R C 2.512 178.749 176.300 -0.105 0.000 1.126 75 R CA 2.365 58.406 56.100 -0.098 0.000 0.927 75 R CB -0.805 29.440 30.300 -0.092 0.000 0.860 75 R HN 0.452 nan 8.270 nan 0.000 0.433 76 I N 0.098 120.569 120.570 -0.166 0.000 2.208 76 I HA -0.291 3.880 4.170 0.002 0.000 0.245 76 I C 2.371 178.474 176.117 -0.024 0.000 1.097 76 I CA 1.167 62.408 61.300 -0.098 0.000 1.363 76 I CB -0.325 37.529 38.000 -0.245 0.000 1.051 76 I HN 0.048 nan 8.210 nan 0.000 0.413 77 V N 0.004 119.866 119.914 -0.088 0.000 2.332 77 V HA -0.363 3.758 4.120 0.002 0.000 0.248 77 V C 2.579 178.700 176.094 0.044 0.000 1.055 77 V CA 2.057 64.419 62.300 0.104 0.000 1.038 77 V CB -0.590 31.311 31.823 0.132 0.000 0.651 77 V HN 0.667 nan 8.190 nan 0.000 0.450 78 C N 0.014 119.298 119.300 -0.026 0.000 2.422 78 C HA -0.139 4.322 4.460 0.002 0.000 0.279 78 C C 2.799 177.697 174.990 -0.154 0.000 1.305 78 C CA 1.049 60.033 59.018 -0.057 0.000 1.757 78 C CB -1.139 26.567 27.740 -0.056 0.000 1.962 78 C HN 0.549 nan 8.230 nan 0.000 0.499 79 K N -0.947 119.313 120.400 -0.232 0.000 2.113 79 K HA -0.171 4.150 4.320 0.002 0.000 0.208 79 K C 1.372 177.493 176.600 -0.799 0.000 1.047 79 K CA 1.954 57.934 56.287 -0.511 0.000 0.928 79 K CB -0.252 31.866 32.500 -0.637 0.000 0.716 79 K HN 0.627 nan 8.250 nan 0.000 0.446 80 Y N -0.667 119.381 120.300 -0.420 0.000 2.444 80 Y HA 0.298 4.849 4.550 0.002 0.000 0.252 80 Y C 0.595 176.104 175.900 -0.653 0.000 1.091 80 Y CA -0.550 57.059 58.100 -0.818 0.000 1.276 80 Y CB 0.419 37.924 38.460 -1.592 0.000 1.170 80 Y HN -0.138 nan 8.280 nan 0.000 0.517 81 A N 1.426 124.184 122.820 -0.103 0.000 2.473 81 A HA 0.474 4.795 4.320 0.002 0.000 0.282 81 A C 1.184 178.870 177.584 0.170 0.000 1.163 81 A CA 1.000 53.204 52.037 0.277 0.000 0.827 81 A CB -0.349 18.853 19.000 0.335 0.000 1.098 81 A HN 0.448 nan 8.150 nan 0.000 0.515 82 K N 1.052 121.591 120.400 0.232 0.000 2.548 82 K HA 0.449 4.770 4.320 0.002 0.000 0.209 82 K C 0.608 177.296 176.600 0.147 0.000 1.420 82 K CA 0.871 57.239 56.287 0.134 0.000 0.985 82 K CB 0.271 32.819 32.500 0.079 0.000 1.249 82 K HN 1.149 nan 8.250 nan 0.000 0.557 83 S N 0.466 116.286 115.700 0.199 0.000 2.718 83 S HA 0.480 4.951 4.470 0.002 0.000 0.294 83 S C 1.164 175.807 174.600 0.072 0.000 1.157 83 S CA 0.557 58.822 58.200 0.110 0.000 1.121 83 S CB 1.015 64.257 63.200 0.071 0.000 1.015 83 S HN 0.602 nan 8.310 nan 0.000 0.479 84 K N 2.102 122.568 120.400 0.109 0.000 2.160 84 K HA -0.123 4.198 4.320 0.002 0.000 0.206 84 K C 1.962 178.484 176.600 -0.130 0.000 1.047 84 K CA 2.480 58.875 56.287 0.181 0.000 0.930 84 K CB -1.746 30.873 32.500 0.198 0.000 0.720 84 K HN 0.908 nan 8.250 nan 0.000 0.450 85 T N -3.646 110.813 114.554 -0.157 0.000 3.043 85 T HA 0.242 4.593 4.350 0.002 0.000 0.263 85 T C 1.854 176.332 174.700 -0.370 0.000 1.094 85 T CA 1.466 63.426 62.100 -0.234 0.000 1.127 85 T CB 0.376 69.171 68.868 -0.122 0.000 0.905 85 T HN 0.633 nan 8.240 nan 0.000 0.490 86 E N 0.641 120.639 120.200 -0.337 0.000 2.572 86 E HA 0.224 4.575 4.350 0.002 0.000 0.220 86 E C 0.282 176.678 176.600 -0.340 0.000 0.945 86 E CA -0.320 55.901 56.400 -0.299 0.000 1.070 86 E CB -0.151 29.481 29.700 -0.114 0.000 1.090 86 E HN 0.520 nan 8.360 nan 0.000 0.506 87 D N 2.012 122.181 120.400 -0.385 0.000 2.382 87 D HA 0.192 4.833 4.640 0.002 0.000 0.240 87 D C -2.162 173.940 176.300 -0.329 0.000 1.146 87 D CA -1.660 52.213 54.000 -0.211 0.000 0.897 87 D CB 1.396 42.323 40.800 0.211 0.000 1.197 87 D HN 0.178 nan 8.370 nan 0.000 0.432 88 P HA 0.092 nan 4.420 nan 0.000 0.271 88 P C -0.778 176.646 177.300 0.207 0.000 1.218 88 P CA -0.382 62.612 63.100 -0.176 0.000 0.780 88 P CB 0.516 31.980 31.700 -0.394 0.000 0.901 89 A N 4.007 127.084 122.820 0.427 0.000 2.531 89 A HA 0.329 4.650 4.320 0.002 0.000 0.236 89 A C 0.337 177.942 177.584 0.035 0.000 1.062 89 A CA 0.270 52.426 52.037 0.200 0.000 0.760 89 A CB -0.485 18.571 19.000 0.094 0.000 0.995 89 A HN 0.434 nan 8.150 nan 0.000 0.501 90 I N 2.392 122.969 120.570 0.012 0.000 2.582 90 I HA 0.500 4.671 4.170 0.002 0.000 0.292 90 I C -0.395 175.758 176.117 0.059 0.000 1.066 90 I CA -0.381 60.968 61.300 0.081 0.000 1.053 90 I CB 1.358 39.498 38.000 0.234 0.000 1.241 90 I HN 0.350 nan 8.210 nan 0.000 0.421 91 V N 3.953 123.915 119.914 0.080 0.000 3.040 91 V HA 0.514 4.635 4.120 0.002 0.000 0.312 91 V C -0.718 175.455 176.094 0.131 0.000 1.115 91 V CA -0.650 61.685 62.300 0.058 0.000 0.998 91 V CB 2.971 34.794 31.823 -0.001 0.000 1.042 91 V HN 0.943 nan 8.190 nan 0.000 0.433 92 C N 4.480 123.840 119.300 0.100 0.000 2.455 92 C HA 0.804 5.265 4.460 0.002 0.000 0.320 92 C C -0.808 174.230 174.990 0.081 0.000 1.226 92 C CA -0.349 58.742 59.018 0.122 0.000 1.569 92 C CB -0.225 27.572 27.740 0.096 0.000 2.200 92 C HN 0.788 nan 8.230 nan 0.000 0.491 93 I N 6.458 127.073 120.570 0.075 0.000 2.499 93 I HA 0.319 4.490 4.170 0.002 0.000 0.288 93 I C -0.122 176.028 176.117 0.056 0.000 1.048 93 I CA -0.334 60.998 61.300 0.054 0.000 1.062 93 I CB 1.779 39.783 38.000 0.007 0.000 1.238 93 I HN 0.749 nan 8.210 nan 0.000 0.426 94 D N 4.304 124.747 120.400 0.071 0.000 2.369 94 D HA -0.066 4.575 4.640 0.002 0.000 0.241 94 D C 0.345 176.657 176.300 0.020 0.000 1.271 94 D CA -0.199 53.836 54.000 0.059 0.000 0.942 94 D CB 0.962 41.810 40.800 0.079 0.000 1.129 94 D HN 0.652 nan 8.370 nan 0.000 0.476 95 D N -1.384 119.029 120.400 0.022 0.000 2.363 95 D HA -0.098 4.543 4.640 0.002 0.000 0.226 95 D C 0.786 177.081 176.300 -0.008 0.000 1.020 95 D CA 0.573 54.580 54.000 0.012 0.000 0.892 95 D CB -0.152 40.669 40.800 0.035 0.000 0.900 95 D HN 0.360 nan 8.370 nan 0.000 0.531 96 K N 0.525 120.907 120.400 -0.029 0.000 2.372 96 K HA 0.271 4.592 4.320 0.002 0.000 0.200 96 K C 0.325 176.873 176.600 -0.086 0.000 1.022 96 K CA -0.177 56.077 56.287 -0.055 0.000 1.125 96 K CB 0.424 32.882 32.500 -0.070 0.000 0.855 96 K HN 0.096 nan 8.250 nan 0.000 0.524 97 I N 0.530 121.053 120.570 -0.079 0.000 6.133 97 I HA -0.434 3.737 4.170 0.002 0.000 0.126 97 I C 0.392 176.412 176.117 -0.161 0.000 1.819 97 I CA 0.402 61.647 61.300 -0.091 0.000 2.061 97 I CB -2.417 35.538 38.000 -0.075 0.000 3.437 97 I HN 0.366 nan 8.210 nan 0.000 0.177 98 N N -0.231 118.305 118.700 -0.274 0.000 2.188 98 N HA -0.034 4.707 4.740 0.002 0.000 0.184 98 N C -0.028 175.093 175.510 -0.650 0.000 1.018 98 N CA 1.264 53.957 53.050 -0.594 0.000 0.858 98 N CB 0.157 38.045 38.487 -0.998 0.000 0.989 98 N HN 0.422 nan 8.380 nan 0.000 0.426 99 Y N -0.932 119.356 120.300 -0.020 0.000 2.553 99 Y HA 0.496 5.047 4.550 0.002 0.000 0.347 99 Y C -0.703 175.181 175.900 -0.026 0.000 1.019 99 Y CA -1.169 56.917 58.100 -0.023 0.000 1.032 99 Y CB 1.460 39.908 38.460 -0.019 0.000 1.284 99 Y HN -0.392 nan 8.280 nan 0.000 0.466 100 V N 4.134 124.140 119.914 0.154 0.000 2.349 100 V HA 0.443 4.564 4.120 0.002 0.000 0.284 100 V C -0.608 175.511 176.094 0.042 0.000 1.014 100 V CA -0.696 61.643 62.300 0.065 0.000 0.826 100 V CB 0.903 32.733 31.823 0.012 0.000 1.009 100 V HN 0.559 nan 8.190 nan 0.000 0.431 101 I N 7.197 127.786 120.570 0.033 0.000 2.359 101 I HA 0.384 4.555 4.170 0.002 0.000 0.284 101 I C -2.344 173.765 176.117 -0.013 0.000 1.018 101 I CA -2.112 59.186 61.300 -0.004 0.000 1.173 101 I CB 2.122 40.115 38.000 -0.012 0.000 1.326 101 I HN 0.369 nan 8.210 nan 0.000 0.462 102 P HA 0.117 nan 4.420 nan 0.000 0.268 102 P C 0.171 177.440 177.300 -0.053 0.000 1.204 102 P CA 0.073 63.137 63.100 -0.059 0.000 0.768 102 P CB 1.318 32.955 31.700 -0.105 0.000 0.842 103 L N 1.596 122.803 121.223 -0.026 0.000 2.609 103 L HA 0.323 4.664 4.340 0.002 0.000 0.230 103 L C 0.620 177.481 176.870 -0.016 0.000 1.064 103 L CA 0.238 55.075 54.840 -0.006 0.000 0.873 103 L CB 0.183 42.270 42.059 0.046 0.000 1.139 103 L HN 0.273 nan 8.230 nan 0.000 0.490 104 L N -0.724 120.472 121.223 -0.046 0.000 2.472 104 L HA 0.705 5.046 4.340 0.002 0.000 0.260 104 L C 0.125 176.766 176.870 -0.381 0.000 0.963 104 L CA 0.302 55.090 54.840 -0.086 0.000 0.829 104 L CB 2.042 44.181 42.059 0.132 0.000 1.348 104 L HN 0.129 nan 8.230 nan 0.000 0.408 105 G N 2.353 110.665 108.800 -0.814 0.000 2.134 105 G HA2 -0.195 3.766 3.960 0.002 0.000 0.209 105 G HA3 -0.195 3.766 3.960 0.002 0.000 0.209 105 G C 0.747 174.936 174.900 -1.186 0.000 0.993 105 G CA 0.331 44.235 45.100 -1.992 0.000 0.669 105 G HN 1.377 nan 8.290 nan 0.000 0.519 106 G N -0.698 107.728 108.800 -0.623 0.000 2.516 106 G HA2 -0.108 3.853 3.960 0.002 0.000 0.221 106 G HA3 -0.108 3.853 3.960 0.002 0.000 0.221 106 G C 1.064 175.724 174.900 -0.399 0.000 1.107 106 G CA 1.680 46.525 45.100 -0.424 0.000 0.747 106 G HN 0.684 nan 8.290 nan 0.000 0.567 107 H N -1.656 117.217 119.070 -0.327 0.000 2.482 107 H HA 0.101 4.658 4.556 0.002 0.000 0.286 107 H C 1.481 176.832 175.328 0.038 0.000 1.017 107 H CA 1.158 57.162 56.048 -0.074 0.000 1.322 107 H CB 0.110 29.921 29.762 0.081 0.000 1.426 107 H HN 0.683 nan 8.280 nan 0.000 0.546 108 W N -1.465 119.890 121.300 0.093 0.000 2.693 108 W HA 0.529 5.190 4.660 0.002 0.000 0.415 108 W C 0.545 177.064 176.519 -0.001 0.000 0.932 108 W CA -0.203 57.168 57.345 0.043 0.000 2.200 108 W CB 0.061 29.539 29.460 0.029 0.000 1.188 108 W HN 0.084 nan 8.180 nan 0.000 0.665 109 G N -0.292 108.439 108.800 -0.116 0.000 2.296 109 G HA2 -0.184 3.777 3.960 0.002 0.000 0.188 109 G HA3 -0.184 3.777 3.960 0.002 0.000 0.188 109 G C 1.310 176.111 174.900 -0.165 0.000 1.000 109 G CA -0.181 44.872 45.100 -0.078 0.000 0.672 109 G HN 0.711 nan 8.290 nan 0.000 0.483 110 A N 1.012 123.635 122.820 -0.329 0.000 1.948 110 A HA -0.119 4.202 4.320 0.002 0.000 0.220 110 A C 2.122 179.605 177.584 -0.168 0.000 1.177 110 A CA 2.456 54.342 52.037 -0.253 0.000 0.636 110 A CB -0.510 18.291 19.000 -0.331 0.000 0.815 110 A HN 0.463 nan 8.150 nan 0.000 0.449 111 N N 0.403 119.003 118.700 -0.168 0.000 2.120 111 N HA -0.118 4.623 4.740 0.002 0.000 0.188 111 N C 1.180 176.634 175.510 -0.093 0.000 1.024 111 N CA 1.529 54.506 53.050 -0.122 0.000 0.852 111 N CB -0.443 37.972 38.487 -0.120 0.000 1.003 111 N HN 0.456 nan 8.380 nan 0.000 0.424 112 D N 0.748 121.096 120.400 -0.087 0.000 2.117 112 D HA -0.016 4.625 4.640 0.002 0.000 0.198 112 D C 2.134 178.390 176.300 -0.073 0.000 0.982 112 D CA 0.411 54.369 54.000 -0.070 0.000 0.828 112 D CB -0.176 40.590 40.800 -0.058 0.000 0.967 112 D HN 0.263 nan 8.370 nan 0.000 0.464 113 I N 1.274 121.797 120.570 -0.078 0.000 2.163 113 I HA -0.293 3.878 4.170 0.002 0.000 0.243 113 I C 2.517 178.588 176.117 -0.078 0.000 1.085 113 I CA 1.148 62.402 61.300 -0.077 0.000 1.347 113 I CB -0.263 37.695 38.000 -0.070 0.000 1.044 113 I HN -0.075 nan 8.210 nan 0.000 0.408 114 A N 0.910 123.685 122.820 -0.075 0.000 1.883 114 A HA -0.244 4.077 4.320 0.002 0.000 0.217 114 A C 2.400 179.948 177.584 -0.060 0.000 1.186 114 A CA 1.799 53.799 52.037 -0.063 0.000 0.624 114 A CB -0.649 18.316 19.000 -0.059 0.000 0.822 114 A HN 0.335 nan 8.150 nan 0.000 0.444 115 R N -0.592 119.871 120.500 -0.062 0.000 2.073 115 R HA -0.129 4.212 4.340 0.002 0.000 0.234 115 R C 2.235 178.493 176.300 -0.070 0.000 1.134 115 R CA 1.690 57.757 56.100 -0.057 0.000 0.952 115 R CB -0.348 29.921 30.300 -0.052 0.000 0.850 115 R HN 0.692 nan 8.270 nan 0.000 0.433 116 E N 0.460 120.610 120.200 -0.083 0.000 2.047 116 E HA -0.188 4.163 4.350 0.002 0.000 0.191 116 E C 1.904 178.417 176.600 -0.145 0.000 0.987 116 E CA 0.796 57.130 56.400 -0.111 0.000 0.799 116 E CB -0.079 29.554 29.700 -0.110 0.000 0.752 116 E HN 0.048 nan 8.360 nan 0.000 0.449 117 L N 1.187 122.333 121.223 -0.128 0.000 2.013 117 L HA -0.233 4.108 4.340 0.002 0.000 0.212 117 L C 2.428 179.229 176.870 -0.115 0.000 1.073 117 L CA 2.268 57.029 54.840 -0.132 0.000 0.753 117 L CB -0.808 41.191 42.059 -0.099 0.000 0.890 117 L HN 0.146 nan 8.230 nan 0.000 0.432 118 S N -2.454 113.196 115.700 -0.082 0.000 2.447 118 S HA -0.107 4.364 4.470 0.002 0.000 0.233 118 S C 1.941 176.500 174.600 -0.069 0.000 1.006 118 S CA 1.032 59.194 58.200 -0.063 0.000 0.957 118 S CB -0.857 62.322 63.200 -0.035 0.000 0.773 118 S HN 0.207 nan 8.310 nan 0.000 0.507 119 V N 2.492 122.355 119.914 -0.085 0.000 2.244 119 V HA -0.118 4.003 4.120 0.002 0.000 0.244 119 V C 2.477 178.506 176.094 -0.108 0.000 1.042 119 V CA 1.946 64.197 62.300 -0.081 0.000 1.006 119 V CB -0.770 31.003 31.823 -0.083 0.000 0.641 119 V HN 0.495 nan 8.190 nan 0.000 0.446 120 I N -0.040 120.402 120.570 -0.214 0.000 2.181 120 I HA -0.308 3.863 4.170 0.002 0.000 0.247 120 I C 1.918 177.975 176.117 -0.099 0.000 1.081 120 I CA 1.844 62.976 61.300 -0.281 0.000 1.340 120 I CB -0.332 37.350 38.000 -0.529 0.000 1.036 120 I HN 0.290 nan 8.210 nan 0.000 0.417 121 L N -0.364 120.806 121.223 -0.089 0.000 2.607 121 L HA 0.144 4.485 4.340 0.002 0.000 0.228 121 L C 0.728 177.573 176.870 -0.041 0.000 1.123 121 L CA 0.011 54.818 54.840 -0.054 0.000 0.890 121 L CB -0.574 41.446 42.059 -0.065 0.000 1.103 121 L HN 0.379 nan 8.230 nan 0.000 0.468 122 N N 0.668 119.346 118.700 -0.037 0.000 2.714 122 N HA -0.205 4.536 4.740 0.002 0.000 0.253 122 N C -0.014 175.472 175.510 -0.040 0.000 1.024 122 N CA 0.323 53.356 53.050 -0.029 0.000 0.726 122 N CB -0.152 38.324 38.487 -0.017 0.000 0.908 122 N HN 0.357 nan 8.380 nan 0.000 0.542 123 S N -0.971 114.703 115.700 -0.044 0.000 2.795 123 S HA 0.651 5.122 4.470 0.002 0.000 0.308 123 S C -0.575 174.011 174.600 -0.025 0.000 1.098 123 S CA -0.190 57.979 58.200 -0.051 0.000 0.934 123 S CB 1.809 64.978 63.200 -0.051 0.000 1.300 123 S HN 0.252 nan 8.310 nan 0.000 0.566 124 T N 3.857 118.413 114.554 0.004 0.000 2.786 124 T HA 0.521 4.872 4.350 0.002 0.000 0.283 124 T C -2.779 171.982 174.700 0.101 0.000 0.992 124 T CA -1.086 61.055 62.100 0.068 0.000 0.954 124 T CB 1.472 70.418 68.868 0.130 0.000 0.934 124 T HN 0.424 nan 8.240 nan 0.000 0.440 125 P HA 0.360 nan 4.420 nan 0.000 0.279 125 P C -0.851 176.458 177.300 0.014 0.000 1.239 125 P CA -0.557 62.556 63.100 0.020 0.000 0.789 125 P CB 0.872 32.564 31.700 -0.012 0.000 0.933 126 I N 5.011 125.575 120.570 -0.010 0.000 2.555 126 I HA 0.264 4.435 4.170 0.002 0.000 0.275 126 I C 0.219 176.298 176.117 -0.063 0.000 1.082 126 I CA -0.789 60.480 61.300 -0.050 0.000 1.167 126 I CB 0.439 38.374 38.000 -0.108 0.000 1.312 126 I HN 0.176 nan 8.210 nan 0.000 0.493 127 I N 4.738 125.273 120.570 -0.059 0.000 2.428 127 I HA 0.496 4.667 4.170 0.002 0.000 0.296 127 I C 0.916 176.991 176.117 -0.070 0.000 0.985 127 I CA -0.109 61.150 61.300 -0.068 0.000 1.260 127 I CB 1.503 39.464 38.000 -0.064 0.000 1.389 127 I HN 0.485 nan 8.210 nan 0.000 0.484 137 L N 0.424 121.709 121.223 0.103 0.000 2.600 137 L HA 0.789 5.130 4.340 0.002 0.000 0.257 137 L C -0.006 176.872 176.870 0.013 0.000 1.048 137 L CA -0.932 53.960 54.840 0.086 0.000 0.869 137 L CB 2.639 44.743 42.059 0.075 0.000 1.482 137 L HN 1.142 nan 8.230 nan 0.000 0.408 138 S N -0.664 115.026 115.700 -0.018 0.000 2.689 138 S HA 0.438 4.909 4.470 0.002 0.000 0.306 138 S C 0.431 174.990 174.600 -0.070 0.000 1.104 138 S CA -0.614 57.549 58.200 -0.061 0.000 0.973 138 S CB 1.931 65.083 63.200 -0.080 0.000 1.121 138 S HN 0.561 nan 8.310 nan 0.000 0.523 139 I N 1.396 121.918 120.570 -0.080 0.000 2.252 139 I HA -0.032 4.139 4.170 0.002 0.000 0.245 139 I C 2.041 178.128 176.117 -0.050 0.000 1.102 139 I CA 1.667 62.922 61.300 -0.075 0.000 1.385 139 I CB -1.004 36.951 38.000 -0.076 0.000 1.064 139 I HN 0.848 nan 8.210 nan 0.000 0.414 140 E N 0.527 120.694 120.200 -0.054 0.000 2.086 140 E HA -0.262 4.089 4.350 0.002 0.000 0.200 140 E C 2.373 178.945 176.600 -0.047 0.000 1.012 140 E CA 1.895 58.264 56.400 -0.051 0.000 0.812 140 E CB -0.330 29.323 29.700 -0.078 0.000 0.743 140 E HN 0.485 nan 8.360 nan 0.000 0.453 141 R N -0.142 120.319 120.500 -0.065 0.000 2.090 141 R HA 0.063 4.404 4.340 0.002 0.000 0.228 141 R C 2.458 178.771 176.300 0.022 0.000 1.110 141 R CA 1.007 57.075 56.100 -0.054 0.000 0.973 141 R CB -0.272 29.977 30.300 -0.084 0.000 0.869 141 R HN 0.203 nan 8.270 nan 0.000 0.440 142 I N 0.764 121.357 120.570 0.039 0.000 2.286 142 I HA -0.259 3.912 4.170 0.002 0.000 0.248 142 I C 2.588 178.768 176.117 0.105 0.000 1.115 142 I CA 1.184 62.542 61.300 0.097 0.000 1.392 142 I CB -0.394 37.566 38.000 -0.067 0.000 1.065 142 I HN 0.186 nan 8.210 nan 0.000 0.418 143 A N 1.058 123.909 122.820 0.052 0.000 1.877 143 A HA -0.217 4.104 4.320 0.002 0.000 0.216 143 A C 2.103 179.746 177.584 0.100 0.000 1.186 143 A CA 1.917 53.994 52.037 0.067 0.000 0.620 143 A CB -0.662 18.362 19.000 0.039 0.000 0.822 143 A HN 0.390 nan 8.150 nan 0.000 0.443 144 N N 0.206 118.953 118.700 0.079 0.000 2.058 144 N HA -0.117 4.624 4.740 0.002 0.000 0.191 144 N C 1.651 177.270 175.510 0.182 0.000 1.037 144 N CA 1.641 54.753 53.050 0.103 0.000 0.848 144 N CB -0.543 37.968 38.487 0.039 0.000 1.021 144 N HN 0.547 nan 8.380 nan 0.000 0.422 145 I N 0.869 121.512 120.570 0.122 0.000 2.315 145 I HA -0.239 3.932 4.170 0.002 0.000 0.251 145 I C 1.568 177.885 176.117 0.333 0.000 1.125 145 I CA 1.038 62.421 61.300 0.139 0.000 1.392 145 I CB -0.103 37.946 38.000 0.082 0.000 1.065 145 I HN 0.088 nan 8.210 nan 0.000 0.424 146 L N 0.383 121.766 121.223 0.268 0.000 2.607 146 L HA 0.221 4.562 4.340 0.002 0.000 0.228 146 L C 0.497 177.483 176.870 0.193 0.000 1.123 146 L CA -0.242 54.743 54.840 0.241 0.000 0.890 146 L CB 0.151 42.336 42.059 0.210 0.000 1.103 146 L HN 0.146 nan 8.230 nan 0.000 0.468 147 I N 0.786 121.482 120.570 0.210 0.000 7.154 147 I HA -0.311 3.860 4.170 0.002 0.000 0.126 147 I C 0.143 176.324 176.117 0.107 0.000 1.808 147 I CA 0.431 61.819 61.300 0.147 0.000 2.123 147 I CB -1.356 36.698 38.000 0.090 0.000 3.552 147 I HN 0.307 nan 8.210 nan 0.000 0.195 148 A N 3.540 126.422 122.820 0.103 0.000 2.556 148 A HA 0.825 5.146 4.320 0.002 0.000 0.294 148 A C -0.575 177.054 177.584 0.074 0.000 1.091 148 A CA -0.823 51.267 52.037 0.088 0.000 0.704 148 A CB 2.038 21.096 19.000 0.096 0.000 1.300 148 A HN 0.297 nan 8.150 nan 0.000 0.406 149 K N 1.649 122.090 120.400 0.069 0.000 2.182 149 K HA 0.626 4.947 4.320 0.002 0.000 0.262 149 K C -1.089 175.551 176.600 0.067 0.000 0.957 149 K CA -0.534 55.788 56.287 0.058 0.000 0.842 149 K CB 0.819 33.348 32.500 0.049 0.000 1.099 149 K HN 0.646 nan 8.250 nan 0.000 0.438 150 I N 6.799 127.403 120.570 0.056 0.000 2.452 150 I HA 0.011 4.182 4.170 0.002 0.000 0.287 150 I C 1.338 177.500 176.117 0.076 0.000 1.079 150 I CA -0.007 61.331 61.300 0.063 0.000 1.387 150 I CB 0.644 38.668 38.000 0.039 0.000 1.404 150 I HN 0.660 nan 8.210 nan 0.000 0.522 151 I N 2.944 123.583 120.570 0.114 0.000 3.854 151 I HA 0.133 4.304 4.170 0.002 0.000 0.312 151 I C 0.298 176.483 176.117 0.114 0.000 1.273 151 I CA 0.132 61.495 61.300 0.105 0.000 1.298 151 I CB -0.092 37.967 38.000 0.099 0.000 1.071 151 I HN 0.576 nan 8.210 nan 0.000 0.428 152 N N 2.538 121.327 118.700 0.149 0.000 2.804 152 N HA 0.269 5.010 4.740 0.002 0.000 0.251 152 N C -2.170 173.391 175.510 0.085 0.000 1.250 152 N CA -1.851 51.278 53.050 0.132 0.000 0.820 152 N CB 0.645 39.261 38.487 0.214 0.000 1.156 152 N HN 0.075 nan 8.380 nan 0.000 0.512 153 P HA -0.090 nan 4.420 nan 0.000 0.239 153 P C 0.719 178.035 177.300 0.028 0.000 1.184 153 P CA 0.721 63.841 63.100 0.033 0.000 0.760 153 P CB 0.353 32.068 31.700 0.026 0.000 0.884 154 E N -0.353 119.870 120.200 0.039 0.000 2.409 154 E HA -0.112 4.239 4.350 0.002 0.000 0.198 154 E C 0.823 177.440 176.600 0.029 0.000 1.024 154 E CA 0.644 57.064 56.400 0.033 0.000 0.861 154 E CB -0.696 29.028 29.700 0.040 0.000 0.788 154 E HN 0.188 nan 8.360 nan 0.000 0.521 155 N N 0.452 119.170 118.700 0.029 0.000 2.230 155 N HA 0.223 4.964 4.740 0.002 0.000 0.202 155 N C 1.493 177.000 175.510 -0.004 0.000 1.119 155 N CA -0.096 52.965 53.050 0.017 0.000 0.851 155 N CB 0.293 38.788 38.487 0.013 0.000 0.990 155 N HN 0.230 nan 8.380 nan 0.000 0.497 156 I N -0.346 120.219 120.570 -0.008 0.000 2.315 156 I HA -0.198 3.973 4.170 0.002 0.000 0.248 156 I C 1.893 177.987 176.117 -0.038 0.000 1.117 156 I CA 0.750 62.034 61.300 -0.027 0.000 1.404 156 I CB -0.015 37.974 38.000 -0.020 0.000 1.071 156 I HN -0.079 nan 8.210 nan 0.000 0.419 157 V N 2.186 122.086 119.914 -0.023 0.000 2.255 157 V HA -0.303 3.818 4.120 0.002 0.000 0.247 157 V C 2.617 178.687 176.094 -0.040 0.000 1.051 157 V CA 2.045 64.328 62.300 -0.027 0.000 1.018 157 V CB -0.754 31.062 31.823 -0.012 0.000 0.641 157 V HN 0.476 nan 8.190 nan 0.000 0.445 158 K N 0.249 120.636 120.400 -0.021 0.000 2.063 158 K HA -0.191 4.130 4.320 0.002 0.000 0.208 158 K C 2.121 178.646 176.600 -0.124 0.000 1.048 158 K CA 2.106 58.381 56.287 -0.019 0.000 0.928 158 K CB -0.851 31.690 32.500 0.068 0.000 0.713 158 K HN 0.484 nan 8.250 nan 0.000 0.442 159 I N 2.378 122.871 120.570 -0.128 0.000 2.353 159 I HA -0.205 3.966 4.170 0.002 0.000 0.248 159 I C 1.554 177.521 176.117 -0.251 0.000 1.119 159 I CA 1.163 62.315 61.300 -0.246 0.000 1.417 159 I CB -0.207 37.703 38.000 -0.150 0.000 1.078 159 I HN 0.052 nan 8.210 nan 0.000 0.421 160 N N 1.518 120.122 118.700 -0.160 0.000 2.043 160 N HA -0.164 4.577 4.740 0.002 0.000 0.193 160 N C 1.983 177.401 175.510 -0.153 0.000 1.037 160 N CA 1.787 54.755 53.050 -0.136 0.000 0.851 160 N CB -0.824 37.607 38.487 -0.093 0.000 1.027 160 N HN 0.511 nan 8.380 nan 0.000 0.422 161 A N 0.941 123.674 122.820 -0.145 0.000 1.892 161 A HA -0.126 4.195 4.320 0.002 0.000 0.218 161 A C 2.356 179.834 177.584 -0.177 0.000 1.188 161 A CA 2.463 54.422 52.037 -0.130 0.000 0.631 161 A CB -1.106 17.838 19.000 -0.094 0.000 0.822 161 A HN 0.357 nan 8.150 nan 0.000 0.447 162 A N -0.941 121.691 122.820 -0.314 0.000 1.902 162 A HA 0.013 4.334 4.320 0.002 0.000 0.217 162 A C 2.012 179.438 177.584 -0.263 0.000 1.181 162 A CA 1.645 53.445 52.037 -0.396 0.000 0.623 162 A CB -0.539 17.880 19.000 -0.969 0.000 0.818 162 A HN 0.394 nan 8.150 nan 0.000 0.443 163 L N -0.244 120.832 121.223 -0.246 0.000 1.997 163 L HA -0.218 4.123 4.340 0.002 0.000 0.216 163 L C 2.578 179.396 176.870 -0.086 0.000 1.074 163 L CA 1.678 56.428 54.840 -0.149 0.000 0.763 163 L CB -1.389 40.593 42.059 -0.130 0.000 0.890 163 L HN 0.413 nan 8.230 nan 0.000 0.434 164 L N -0.550 120.621 121.223 -0.087 0.000 1.990 164 L HA -0.292 4.049 4.340 0.002 0.000 0.213 164 L C 2.680 179.532 176.870 -0.030 0.000 1.072 164 L CA 2.058 56.864 54.840 -0.057 0.000 0.755 164 L CB -0.661 41.343 42.059 -0.092 0.000 0.889 164 L HN 0.332 nan 8.230 nan 0.000 0.432 165 R N 0.026 120.496 120.500 -0.051 0.000 2.366 165 R HA -0.099 4.242 4.340 0.002 0.000 0.201 165 R C 0.559 176.847 176.300 -0.020 0.000 1.057 165 R CA 1.008 57.091 56.100 -0.028 0.000 1.086 165 R CB -1.972 28.308 30.300 -0.033 0.000 0.914 165 R HN 0.548 nan 8.270 nan 0.000 0.476 166 D N 0.414 120.800 120.400 -0.023 0.000 2.702 166 D HA -0.164 4.477 4.640 0.002 0.000 0.233 166 D C -0.286 176.005 176.300 -0.014 0.000 1.164 166 D CA 1.412 55.404 54.000 -0.013 0.000 0.638 166 D CB -0.724 40.081 40.800 0.008 0.000 1.041 166 D HN 0.794 nan 8.370 nan 0.000 0.422 167 E N -0.342 119.838 120.200 -0.033 0.000 2.376 167 E HA 0.437 4.788 4.350 0.002 0.000 0.254 167 E C 0.804 177.407 176.600 0.005 0.000 1.213 167 E CA 0.133 56.532 56.400 -0.003 0.000 0.945 167 E CB 0.473 30.177 29.700 0.006 0.000 1.057 167 E HN 0.332 nan 8.360 nan 0.000 0.479 168 S N 1.640 117.367 115.700 0.045 0.000 2.416 168 S HA 0.307 4.778 4.470 0.002 0.000 0.302 168 S C 0.001 174.636 174.600 0.059 0.000 1.120 168 S CA -0.094 58.128 58.200 0.037 0.000 1.067 168 S CB -0.440 62.780 63.200 0.033 0.000 1.057 168 S HN 0.248 nan 8.310 nan 0.000 0.518 169 I N 2.020 122.590 120.570 0.001 0.000 2.498 169 I HA 0.382 4.553 4.170 0.002 0.000 0.301 169 I C -0.144 175.937 176.117 -0.061 0.000 0.984 169 I CA -0.536 60.753 61.300 -0.018 0.000 1.204 169 I CB 1.897 39.842 38.000 -0.092 0.000 1.362 169 I HN 0.485 nan 8.210 nan 0.000 0.471 170 c N 5.936 124.486 118.600 -0.083 0.000 2.411 170 c HA 0.583 5.154 4.570 0.002 0.000 0.330 170 c C -0.008 173.996 174.090 -0.143 0.000 1.224 170 c CA -0.679 55.592 56.329 -0.097 0.000 1.770 170 c CB 0.464 42.920 42.510 -0.090 0.000 2.297 170 c HN 0.460 nan 8.230 nan 0.000 0.507 171 I N 3.002 123.506 120.570 -0.111 0.000 2.355 171 I HA 0.289 4.460 4.170 0.002 0.000 0.288 171 I C -0.699 175.398 176.117 -0.033 0.000 0.999 171 I CA 0.111 61.347 61.300 -0.106 0.000 1.163 171 I CB 1.154 39.081 38.000 -0.122 0.000 1.316 171 I HN 0.547 nan 8.210 nan 0.000 0.454 172 D N 4.014 124.397 120.400 -0.028 0.000 2.192 172 D HA 0.548 5.189 4.640 0.002 0.000 0.246 172 D C 0.756 177.113 176.300 0.096 0.000 1.042 172 D CA 0.359 54.392 54.000 0.054 0.000 0.847 172 D CB 1.960 42.822 40.800 0.103 0.000 1.186 172 D HN 0.808 nan 8.370 nan 0.000 0.461 173 G N 2.629 111.495 108.800 0.109 0.000 2.132 173 G HA2 -0.217 3.744 3.960 0.002 0.000 0.234 173 G HA3 -0.217 3.744 3.960 0.002 0.000 0.234 173 G C 0.517 175.479 174.900 0.103 0.000 0.989 173 G CA -0.218 44.951 45.100 0.115 0.000 0.676 173 G HN 0.496 nan 8.290 nan 0.000 0.522 174 I N 0.204 120.833 120.570 0.099 0.000 3.060 174 I HA 0.440 4.611 4.170 0.002 0.000 0.285 174 I C 1.277 177.448 176.117 0.090 0.000 1.190 174 I CA 1.805 63.167 61.300 0.104 0.000 1.363 174 I CB 0.746 38.820 38.000 0.123 0.000 1.396 174 I HN 0.387 nan 8.210 nan 0.000 0.607 175 D N 4.135 124.586 120.400 0.086 0.000 2.480 175 D HA 0.526 5.167 4.640 0.002 0.000 0.276 175 D C 0.023 176.363 176.300 0.067 0.000 1.294 175 D CA 0.468 54.511 54.000 0.072 0.000 0.829 175 D CB -0.057 40.783 40.800 0.067 0.000 1.242 175 D HN 0.495 nan 8.370 nan 0.000 0.513 176 V N -0.808 119.150 119.914 0.074 0.000 3.234 176 V HA 0.878 4.999 4.120 0.002 0.000 0.317 176 V C 0.359 176.494 176.094 0.069 0.000 1.147 176 V CA -0.353 61.987 62.300 0.067 0.000 1.037 176 V CB 1.098 32.961 31.823 0.067 0.000 1.148 176 V HN 0.651 nan 8.190 nan 0.000 0.455 177 N N -0.477 118.257 118.700 0.057 0.000 2.419 177 N HA 0.858 5.599 4.740 0.002 0.000 0.277 177 N C -0.674 174.859 175.510 0.040 0.000 1.006 177 N CA 0.173 53.255 53.050 0.054 0.000 0.923 177 N CB 1.285 39.797 38.487 0.042 0.000 1.140 177 N HN 2.197 nan 8.380 nan 0.000 0.488 178 V N -0.865 119.071 119.914 0.037 0.000 2.735 178 V HA 0.816 4.937 4.120 0.002 0.000 0.310 178 V C 0.442 176.464 176.094 -0.121 0.000 1.061 178 V CA -0.648 61.614 62.300 -0.063 0.000 0.913 178 V CB 1.374 33.142 31.823 -0.092 0.000 1.005 178 V HN 1.130 nan 8.190 nan 0.000 0.428 179 N N 3.850 122.416 118.700 -0.224 0.000 2.918 179 N HA 0.639 5.380 4.740 0.002 0.000 0.247 179 N C -0.744 174.651 175.510 -0.191 0.000 1.117 179 N CA -0.272 52.694 53.050 -0.139 0.000 1.005 179 N CB 0.083 38.516 38.487 -0.091 0.000 1.297 179 N HN 0.586 nan 8.380 nan 0.000 0.513 180 F N 0.529 120.489 119.950 0.016 0.000 2.403 180 F HA 0.588 5.116 4.527 0.002 0.000 0.326 180 F C -1.380 174.425 175.800 0.007 0.000 1.081 180 F CA -2.068 55.937 58.000 0.009 0.000 1.041 180 F CB 1.053 40.059 39.000 0.009 0.000 1.234 180 F HN 0.285 nan 8.300 nan 0.000 0.503 181 P HA 0.106 nan 4.420 nan 0.000 0.271 181 P C 0.617 177.980 177.300 0.105 0.000 1.228 181 P CA 0.485 63.663 63.100 0.130 0.000 0.797 181 P CB 0.281 32.045 31.700 0.108 0.000 0.914 182 E N 0.899 121.138 120.200 0.065 0.000 2.107 182 E HA -0.205 4.146 4.350 0.002 0.000 0.191 182 E C 1.432 178.054 176.600 0.036 0.000 0.982 182 E CA 1.577 58.007 56.400 0.050 0.000 0.809 182 E CB -1.372 28.350 29.700 0.036 0.000 0.756 182 E HN 0.608 nan 8.360 nan 0.000 0.459 183 N N 0.678 119.392 118.700 0.024 0.000 2.061 183 N HA -0.107 4.634 4.740 0.002 0.000 0.193 183 N C 0.622 176.130 175.510 -0.004 0.000 1.030 183 N CA 0.919 53.974 53.050 0.007 0.000 0.856 183 N CB -0.776 37.706 38.487 -0.008 0.000 1.023 183 N HN 0.389 nan 8.380 nan 0.000 0.424 184 I N 1.878 122.439 120.570 -0.014 0.000 2.752 184 I HA 0.070 4.241 4.170 0.002 0.000 0.286 184 I C 0.966 177.085 176.117 0.003 0.000 1.180 184 I CA -0.011 61.260 61.300 -0.048 0.000 1.404 184 I CB -0.876 37.064 38.000 -0.100 0.000 1.389 184 I HN 0.211 nan 8.210 nan 0.000 0.549 185 K N 6.313 126.708 120.400 -0.010 0.000 2.274 185 K HA 0.907 5.228 4.320 0.002 0.000 0.262 185 K C -0.395 176.214 176.600 0.015 0.000 0.961 185 K CA -0.153 56.143 56.287 0.014 0.000 0.833 185 K CB 0.865 33.371 32.500 0.010 0.000 1.102 185 K HN 0.687 nan 8.250 nan 0.000 0.436 192 S N -0.522 115.088 115.700 -0.151 0.000 2.436 192 S HA 0.020 4.491 4.470 0.002 0.000 0.228 192 S C -0.152 174.130 174.600 -0.530 0.000 1.014 192 S CA 1.228 59.197 58.200 -0.385 0.000 0.950 192 S CB -0.100 62.726 63.200 -0.622 0.000 0.784 192 S HN 0.686 nan 8.310 nan 0.000 0.504 193 Y N 0.991 121.215 120.300 -0.126 0.000 2.341 193 Y HA 0.534 5.086 4.550 0.002 0.000 0.338 193 Y C -0.271 175.485 175.900 -0.240 0.000 0.965 193 Y CA -1.170 56.827 58.100 -0.171 0.000 1.108 193 Y CB 0.858 39.234 38.460 -0.140 0.000 1.180 193 Y HN -0.043 nan 8.280 nan 0.000 0.458 194 I N 5.233 125.668 120.570 -0.225 0.000 2.406 194 I HA 0.368 4.539 4.170 0.002 0.000 0.290 194 I C -0.430 175.445 176.117 -0.403 0.000 0.999 194 I CA -1.245 59.807 61.300 -0.414 0.000 1.124 194 I CB 1.488 38.980 38.000 -0.846 0.000 1.289 194 I HN 0.583 nan 8.210 nan 0.000 0.441 195 I N 4.411 124.791 120.570 -0.317 0.000 2.312 195 I HA 0.256 4.427 4.170 0.002 0.000 0.290 195 I C 0.339 176.300 176.117 -0.260 0.000 1.008 195 I CA -0.087 61.047 61.300 -0.276 0.000 1.226 195 I CB 1.457 39.337 38.000 -0.201 0.000 1.371 195 I HN 0.518 nan 8.210 nan 0.000 0.468 196 S N 6.005 121.534 115.700 -0.285 0.000 2.519 196 S HA 0.570 5.041 4.470 0.002 0.000 0.309 196 S C 0.406 175.075 174.600 0.115 0.000 1.100 196 S CA -0.569 57.547 58.200 -0.140 0.000 1.059 196 S CB 1.098 64.087 63.200 -0.352 0.000 1.008 196 S HN 0.579 nan 8.310 nan 0.000 0.478 197 L N 3.809 125.124 121.223 0.154 0.000 2.590 197 L HA 0.348 4.689 4.340 0.002 0.000 0.227 197 L C 1.069 178.079 176.870 0.232 0.000 1.099 197 L CA -0.098 54.857 54.840 0.191 0.000 0.872 197 L CB -0.004 42.136 42.059 0.134 0.000 1.088 197 L HN 0.443 nan 8.230 nan 0.000 0.479 198 R N 0.759 121.427 120.500 0.280 0.000 2.570 198 R HA 0.105 4.446 4.340 0.002 0.000 0.277 198 R C 1.156 177.653 176.300 0.327 0.000 1.039 198 R CA 0.556 56.825 56.100 0.281 0.000 1.065 198 R CB 0.500 30.988 30.300 0.312 0.000 0.964 198 R HN 0.122 nan 8.270 nan 0.000 0.428 199 G N 0.981 109.877 108.800 0.160 0.000 2.411 199 G HA2 -0.189 3.772 3.960 0.002 0.000 0.213 199 G HA3 -0.189 3.772 3.960 0.002 0.000 0.213 199 G C 0.706 175.607 174.900 0.002 0.000 1.166 199 G CA 0.698 45.821 45.100 0.039 0.000 0.802 199 G HN 0.739 nan 8.290 nan 0.000 0.533 200 D N 0.025 120.453 120.400 0.047 0.000 2.895 200 D HA 0.623 5.264 4.640 0.002 0.000 0.258 200 D C 0.544 176.849 176.300 0.008 0.000 1.311 200 D CA 0.635 54.639 54.000 0.008 0.000 0.843 200 D CB -0.432 40.369 40.800 0.003 0.000 1.055 200 D HN 0.754 nan 8.370 nan 0.000 0.486 201 K N -0.921 119.503 120.400 0.041 0.000 2.480 201 K HA 0.987 5.308 4.320 0.002 0.000 0.258 201 K C -0.446 176.084 176.600 -0.116 0.000 0.990 201 K CA 0.046 56.267 56.287 -0.110 0.000 0.857 201 K CB 1.227 33.601 32.500 -0.210 0.000 1.384 201 K HN 1.028 nan 8.250 nan 0.000 0.446 202 E N 0.366 120.337 120.200 -0.382 0.000 2.352 202 E HA 0.667 5.018 4.350 0.002 0.000 0.280 202 E C -1.846 174.549 176.600 -0.343 0.000 0.930 202 E CA -0.784 55.526 56.400 -0.150 0.000 0.765 202 E CB 1.452 31.158 29.700 0.009 0.000 1.219 202 E HN 0.784 nan 8.360 nan 0.000 0.434 203 Y N 0.396 120.754 120.300 0.098 0.000 2.526 203 Y HA 0.591 5.142 4.550 0.002 0.000 0.328 203 Y C 0.836 176.744 175.900 0.015 0.000 0.995 203 Y CA -0.966 57.150 58.100 0.027 0.000 1.304 203 Y CB 1.349 39.791 38.460 -0.031 0.000 1.096 203 Y HN 0.778 nan 8.280 nan 0.000 0.499 204 K N 0.981 121.448 120.400 0.112 0.000 2.401 204 K HA 0.239 4.560 4.320 0.002 0.000 0.278 204 K C 0.361 176.991 176.600 0.049 0.000 1.018 204 K CA 0.272 56.600 56.287 0.068 0.000 0.981 204 K CB -0.257 32.265 32.500 0.037 0.000 0.933 204 K HN 0.781 nan 8.250 nan 0.000 0.477 205 D N -0.102 120.313 120.400 0.026 0.000 3.017 205 D HA -0.113 4.528 4.640 0.002 0.000 0.220 205 D C -0.282 175.988 176.300 -0.051 0.000 1.141 205 D CA 1.439 55.432 54.000 -0.012 0.000 0.848 205 D CB -0.667 40.124 40.800 -0.014 0.000 1.102 205 D HN 0.722 nan 8.370 nan 0.000 0.427 206 K N -0.241 120.132 120.400 -0.044 0.000 2.352 206 K HA 0.687 5.008 4.320 0.002 0.000 0.240 206 K C 0.387 176.904 176.600 -0.138 0.000 1.017 206 K CA -0.788 55.421 56.287 -0.130 0.000 0.851 206 K CB 1.822 34.250 32.500 -0.120 0.000 1.261 206 K HN -0.023 nan 8.250 nan 0.000 0.451 207 I N 1.527 121.971 120.570 -0.210 0.000 2.378 207 I HA 0.272 4.443 4.170 0.002 0.000 0.291 207 I C -0.702 175.316 176.117 -0.165 0.000 0.992 207 I CA -1.061 60.165 61.300 -0.123 0.000 1.154 207 I CB 1.811 39.783 38.000 -0.047 0.000 1.315 207 I HN 0.040 nan 8.210 nan 0.000 0.448 208 V N 6.965 126.755 119.914 -0.207 0.000 2.540 208 V HA 0.414 4.535 4.120 0.002 0.000 0.302 208 V C -0.214 175.643 176.094 -0.393 0.000 1.035 208 V CA -0.764 61.269 62.300 -0.445 0.000 0.873 208 V CB 2.130 33.526 31.823 -0.711 0.000 0.992 208 V HN 0.360 nan 8.190 nan 0.000 0.428 209 V N 3.505 123.176 119.914 -0.406 0.000 2.370 209 V HA 0.395 4.517 4.120 0.002 0.000 0.283 209 V C -0.813 175.064 176.094 -0.362 0.000 1.023 209 V CA -0.612 61.528 62.300 -0.266 0.000 0.857 209 V CB 1.356 33.097 31.823 -0.136 0.000 0.985 209 V HN 0.906 nan 8.190 nan 0.000 0.443 210 W N 5.633 126.935 121.300 0.003 0.000 2.322 210 W HA 0.615 5.276 4.660 0.002 0.000 0.307 210 W C -0.212 176.317 176.519 0.017 0.000 1.220 210 W CA -0.438 56.918 57.345 0.019 0.000 1.210 210 W CB 0.661 30.142 29.460 0.035 0.000 1.223 210 W HN 0.298 nan 8.180 nan 0.000 0.511 211 L N 3.873 125.239 121.223 0.239 0.000 2.322 211 L HA 0.384 4.725 4.340 0.002 0.000 0.281 211 L C 0.042 177.014 176.870 0.170 0.000 1.014 211 L CA -1.376 53.559 54.840 0.157 0.000 0.815 211 L CB 1.597 43.715 42.059 0.099 0.000 1.247 211 L HN 0.210 nan 8.230 nan 0.000 0.421 212 K N 5.913 126.390 120.400 0.129 0.000 2.263 212 K HA 0.324 4.645 4.320 0.002 0.000 0.282 212 K C -2.457 174.197 176.600 0.090 0.000 1.089 212 K CA -1.856 54.492 56.287 0.102 0.000 0.907 212 K CB 0.793 33.339 32.500 0.076 0.000 1.148 212 K HN 0.069 nan 8.250 nan 0.000 0.470 213 P HA 0.005 nan 4.420 nan 0.000 0.267 213 P C -0.703 176.641 177.300 0.074 0.000 1.209 213 P CA 0.143 63.294 63.100 0.085 0.000 0.763 213 P CB 0.471 32.222 31.700 0.084 0.000 0.816 214 L N 3.275 124.541 121.223 0.071 0.000 2.357 214 L HA 0.370 4.711 4.340 0.002 0.000 0.273 214 L C 1.201 178.113 176.870 0.071 0.000 1.080 214 L CA -0.757 54.126 54.840 0.072 0.000 0.803 214 L CB 0.706 42.804 42.059 0.065 0.000 1.174 214 L HN 0.265 nan 8.230 nan 0.000 0.443 215 K N 2.444 122.905 120.400 0.102 0.000 2.090 215 K HA 0.563 4.884 4.320 0.002 0.000 0.250 215 K C -0.496 176.157 176.600 0.088 0.000 1.004 215 K CA -0.556 55.783 56.287 0.086 0.000 0.919 215 K CB 1.552 34.132 32.500 0.132 0.000 1.045 215 K HN 0.490 nan 8.250 nan 0.000 0.471 216 I N -2.683 117.886 120.570 -0.002 0.000 2.693 216 I HA 0.413 4.584 4.170 0.002 0.000 0.303 216 I C -0.518 175.549 176.117 -0.084 0.000 1.025 216 I CA -0.624 60.659 61.300 -0.028 0.000 1.086 216 I CB 2.171 40.116 38.000 -0.092 0.000 1.268 216 I HN 0.283 nan 8.210 nan 0.000 0.440 217 S N 5.751 121.426 115.700 -0.042 0.000 2.474 217 S HA 0.635 5.106 4.470 0.002 0.000 0.321 217 S C -0.640 173.897 174.600 -0.105 0.000 1.080 217 S CA -0.672 57.485 58.200 -0.072 0.000 1.106 217 S CB 0.414 63.633 63.200 0.031 0.000 0.984 217 S HN 0.537 nan 8.310 nan 0.000 0.464 218 I N 4.284 124.767 120.570 -0.144 0.000 2.336 218 I HA 0.476 4.647 4.170 0.002 0.000 0.292 218 I C 0.871 176.915 176.117 -0.121 0.000 0.991 218 I CA -0.769 60.443 61.300 -0.147 0.000 1.227 218 I CB 1.658 39.541 38.000 -0.196 0.000 1.366 218 I HN 0.703 nan 8.210 nan 0.000 0.466 219 G N 7.121 115.857 108.800 -0.106 0.000 2.415 219 G HA2 0.678 4.639 3.960 0.002 0.000 0.327 219 G HA3 0.678 4.639 3.960 0.002 0.000 0.327 219 G C -0.731 174.127 174.900 -0.070 0.000 1.182 219 G CA -0.376 44.667 45.100 -0.096 0.000 0.924 219 G HN 0.344 nan 8.290 nan 0.000 0.470 220 I N 1.541 122.086 120.570 -0.042 0.000 2.433 220 I HA 0.466 4.638 4.170 0.002 0.000 0.292 220 I C 0.565 176.675 176.117 -0.012 0.000 1.001 220 I CA -0.605 60.682 61.300 -0.020 0.000 1.119 220 I CB 1.501 39.507 38.000 0.010 0.000 1.289 220 I HN 0.540 nan 8.210 nan 0.000 0.438 221 G N 3.160 111.952 108.800 -0.015 0.000 2.417 221 G HA2 0.525 4.486 3.960 0.002 0.000 0.320 221 G HA3 0.525 4.486 3.960 0.002 0.000 0.320 221 G C -0.916 173.984 174.900 0.000 0.000 1.204 221 G CA -0.309 44.785 45.100 -0.009 0.000 0.923 221 G HN 0.506 nan 8.290 nan 0.000 0.466 222 S N 1.127 116.831 115.700 0.007 0.000 2.540 222 S HA 0.488 4.959 4.470 0.002 0.000 0.275 222 S C 0.011 174.616 174.600 0.008 0.000 1.123 222 S CA -0.800 57.404 58.200 0.008 0.000 0.907 222 S CB 1.148 64.356 63.200 0.012 0.000 1.081 222 S HN 0.577 nan 8.310 nan 0.000 0.476 223 K N 1.914 122.318 120.400 0.006 0.000 2.397 223 K HA 0.189 4.510 4.320 0.002 0.000 0.265 223 K C 1.798 178.402 176.600 0.006 0.000 0.982 223 K CA 0.576 56.866 56.287 0.005 0.000 0.931 223 K CB 0.157 32.659 32.500 0.004 0.000 0.943 223 K HN 0.704 nan 8.250 nan 0.000 0.501 224 K N 2.315 122.719 120.400 0.006 0.000 2.113 224 K HA -0.151 4.170 4.320 0.002 0.000 0.208 224 K C 0.588 177.189 176.600 0.002 0.000 1.047 224 K CA 2.262 58.553 56.287 0.005 0.000 0.928 224 K CB -0.951 31.552 32.500 0.005 0.000 0.716 224 K HN 0.860 nan 8.250 nan 0.000 0.446 225 D N 1.089 121.490 120.400 0.001 0.000 2.551 225 D HA 0.172 4.813 4.640 0.002 0.000 0.223 225 D C -0.571 175.728 176.300 -0.002 0.000 1.144 225 D CA -0.393 53.606 54.000 -0.001 0.000 1.025 225 D CB -0.007 40.792 40.800 -0.001 0.000 1.085 225 D HN 0.060 nan 8.370 nan 0.000 0.506 226 V N 1.795 121.707 119.914 -0.004 0.000 2.506 226 V HA -0.155 3.966 4.120 0.002 0.000 0.296 226 V C 1.028 177.120 176.094 -0.004 0.000 1.004 226 V CA 0.315 62.612 62.300 -0.004 0.000 1.150 226 V CB -0.102 31.714 31.823 -0.012 0.000 0.911 226 V HN 0.338 nan 8.190 nan 0.000 0.476 227 K N 6.900 127.300 120.400 0.000 0.000 2.180 227 K HA 0.288 4.609 4.320 0.002 0.000 0.250 227 K C 1.164 177.768 176.600 0.007 0.000 1.135 227 K CA -0.169 56.120 56.287 0.002 0.000 1.037 227 K CB 0.084 32.587 32.500 0.004 0.000 1.624 227 K HN 0.542 nan 8.250 nan 0.000 0.382 228 M N 0.961 120.563 119.600 0.003 0.000 2.147 228 M HA -0.267 4.214 4.480 0.002 0.000 0.253 228 M C 0.920 177.235 176.300 0.025 0.000 1.075 228 M CA 2.020 57.324 55.300 0.008 0.000 1.085 228 M CB -0.727 31.872 32.600 -0.002 0.000 1.305 228 M HN 0.514 nan 8.290 nan 0.000 0.409 229 E N -0.259 119.956 120.200 0.024 0.000 2.110 229 E HA -0.163 4.188 4.350 0.002 0.000 0.193 229 E C 1.883 178.513 176.600 0.049 0.000 0.988 229 E CA 1.281 57.704 56.400 0.038 0.000 0.804 229 E CB -0.338 29.377 29.700 0.025 0.000 0.745 229 E HN 0.603 nan 8.360 nan 0.000 0.458 230 E N 0.685 120.905 120.200 0.033 0.000 2.017 230 E HA -0.184 4.167 4.350 0.002 0.000 0.193 230 E C 2.021 178.642 176.600 0.035 0.000 0.997 230 E CA 1.180 57.598 56.400 0.030 0.000 0.804 230 E CB -0.132 29.578 29.700 0.017 0.000 0.757 230 E HN 0.192 nan 8.360 nan 0.000 0.448 231 I N 0.892 121.478 120.570 0.027 0.000 2.113 231 I HA -0.372 3.799 4.170 0.002 0.000 0.242 231 I C 2.939 179.081 176.117 0.041 0.000 1.064 231 I CA 1.765 63.078 61.300 0.022 0.000 1.320 231 I CB -0.548 37.462 38.000 0.017 0.000 1.028 231 I HN 0.229 nan 8.210 nan 0.000 0.406 232 R N 1.140 121.688 120.500 0.081 0.000 2.083 232 R HA -0.218 4.123 4.340 0.002 0.000 0.237 232 R C 1.834 178.256 176.300 0.203 0.000 1.137 232 R CA 2.309 58.498 56.100 0.147 0.000 0.951 232 R CB -0.336 30.062 30.300 0.164 0.000 0.851 232 R HN 0.348 nan 8.270 nan 0.000 0.434 233 D N -0.418 120.097 120.400 0.191 0.000 2.178 233 D HA -0.097 4.544 4.640 0.002 0.000 0.201 233 D C 1.771 178.157 176.300 0.143 0.000 0.980 233 D CA 1.479 55.608 54.000 0.215 0.000 0.842 233 D CB -0.454 40.418 40.800 0.120 0.000 0.948 233 D HN 0.563 nan 8.370 nan 0.000 0.472 234 G N 0.917 109.758 108.800 0.068 0.000 2.408 234 G HA2 -0.182 3.779 3.960 0.002 0.000 0.217 234 G HA3 -0.182 3.779 3.960 0.002 0.000 0.217 234 G C 1.791 176.676 174.900 -0.026 0.000 1.150 234 G CA 0.130 45.242 45.100 0.019 0.000 0.776 234 G HN 0.256 nan 8.290 nan 0.000 0.542 235 I N -0.751 119.770 120.570 -0.081 0.000 2.252 235 I HA -0.150 4.021 4.170 0.002 0.000 0.245 235 I C 2.441 178.429 176.117 -0.214 0.000 1.102 235 I CA 0.952 62.108 61.300 -0.239 0.000 1.385 235 I CB -0.250 37.490 38.000 -0.433 0.000 1.064 235 I HN 0.182 nan 8.210 nan 0.000 0.414 236 Y N 1.150 121.468 120.300 0.031 0.000 2.181 236 Y HA -0.246 4.305 4.550 0.002 0.000 0.288 236 Y C 2.636 178.534 175.900 -0.002 0.000 1.146 236 Y CA 1.281 59.407 58.100 0.043 0.000 1.164 236 Y CB -0.249 38.259 38.460 0.081 0.000 0.982 236 Y HN 0.010 nan 8.280 nan 0.000 0.515 237 K N -0.343 120.143 120.400 0.143 0.000 2.074 237 K HA -0.189 4.132 4.320 0.002 0.000 0.209 237 K C 1.971 178.574 176.600 0.006 0.000 1.048 237 K CA 1.687 58.014 56.287 0.067 0.000 0.926 237 K CB -0.482 32.045 32.500 0.046 0.000 0.713 237 K HN 0.114 nan 8.250 nan 0.000 0.444 238 V N 1.629 121.516 119.914 -0.044 0.000 2.358 238 V HA -0.216 3.905 4.120 0.002 0.000 0.246 238 V C 2.145 178.153 176.094 -0.143 0.000 1.047 238 V CA 1.491 63.721 62.300 -0.117 0.000 1.035 238 V CB -0.335 31.395 31.823 -0.155 0.000 0.658 238 V HN 0.272 nan 8.190 nan 0.000 0.452 239 L N -0.137 121.027 121.223 -0.099 0.000 2.046 239 L HA -0.205 4.136 4.340 0.002 0.000 0.208 239 L C 2.587 179.439 176.870 -0.029 0.000 1.077 239 L CA 2.035 56.831 54.840 -0.073 0.000 0.747 239 L CB -0.577 41.478 42.059 -0.006 0.000 0.896 239 L HN 0.438 nan 8.230 nan 0.000 0.432 240 E N 0.541 120.752 120.200 0.019 0.000 2.051 240 E HA -0.295 4.056 4.350 0.002 0.000 0.192 240 E C 2.317 178.928 176.600 0.017 0.000 0.991 240 E CA 1.201 57.620 56.400 0.033 0.000 0.799 240 E CB 0.072 29.804 29.700 0.053 0.000 0.748 240 E HN 0.192 nan 8.360 nan 0.000 0.449 241 R N 0.540 121.033 120.500 -0.011 0.000 2.091 241 R HA -0.088 4.253 4.340 0.002 0.000 0.238 241 R C 2.144 178.409 176.300 -0.057 0.000 1.136 241 R CA 1.522 57.624 56.100 0.004 0.000 0.959 241 R CB -0.330 29.941 30.300 -0.048 0.000 0.856 241 R HN 0.279 nan 8.270 nan 0.000 0.437 242 L N 0.269 121.319 121.223 -0.288 0.000 2.592 242 L HA 0.162 4.504 4.340 0.002 0.000 0.227 242 L C -0.168 176.600 176.870 -0.169 0.000 1.127 242 L CA -0.069 54.428 54.840 -0.573 0.000 0.884 242 L CB -0.180 41.455 42.059 -0.707 0.000 1.065 242 L HN 0.314 nan 8.230 nan 0.000 0.457 243 N N 1.114 119.796 118.700 -0.030 0.000 2.780 243 N HA -0.138 4.603 4.740 0.002 0.000 0.247 243 N C -0.756 174.764 175.510 0.017 0.000 1.076 243 N CA 0.732 53.804 53.050 0.035 0.000 0.688 243 N CB -1.410 37.138 38.487 0.102 0.000 0.957 243 N HN 0.286 nan 8.380 nan 0.000 0.551 244 L N -0.448 120.768 121.223 -0.012 0.000 2.370 244 L HA 0.478 4.819 4.340 0.002 0.000 0.266 244 L C 0.467 177.345 176.870 0.013 0.000 1.002 244 L CA -0.892 53.940 54.840 -0.013 0.000 0.818 244 L CB 1.954 43.972 42.059 -0.069 0.000 1.325 244 L HN -0.207 nan 8.230 nan 0.000 0.418 245 K N 1.208 121.624 120.400 0.026 0.000 2.098 245 K HA 0.352 4.673 4.320 0.002 0.000 0.261 245 K C 0.947 177.571 176.600 0.040 0.000 0.987 245 K CA -0.423 55.893 56.287 0.049 0.000 0.916 245 K CB 1.412 33.944 32.500 0.053 0.000 1.039 245 K HN 0.487 nan 8.250 nan 0.000 0.455 246 R N 1.640 122.191 120.500 0.086 0.000 2.140 246 R HA -0.276 4.065 4.340 0.002 0.000 0.250 246 R C 2.096 178.424 176.300 0.047 0.000 1.150 246 R CA 2.404 58.566 56.100 0.103 0.000 0.966 246 R CB -0.296 30.119 30.300 0.193 0.000 0.869 246 R HN 0.830 nan 8.270 nan 0.000 0.445 247 E N 1.233 121.461 120.200 0.046 0.000 2.265 247 E HA -0.159 4.192 4.350 0.002 0.000 0.196 247 E C 1.785 178.388 176.600 0.004 0.000 0.996 247 E CA 1.047 57.465 56.400 0.030 0.000 0.832 247 E CB -0.469 29.253 29.700 0.037 0.000 0.756 247 E HN 0.231 nan 8.360 nan 0.000 0.491 248 R N -0.743 119.753 120.500 -0.008 0.000 2.323 248 R HA 0.201 4.542 4.340 0.002 0.000 0.198 248 R C 0.395 176.655 176.300 -0.067 0.000 0.988 248 R CA 0.025 56.112 56.100 -0.022 0.000 1.041 248 R CB -0.455 29.834 30.300 -0.018 0.000 0.926 248 R HN 0.435 nan 8.270 nan 0.000 0.476 249 I N 0.028 120.537 120.570 -0.102 0.000 2.416 249 I HA 0.067 4.238 4.170 0.002 0.000 0.288 249 I C 1.549 177.537 176.117 -0.216 0.000 1.051 249 I CA 0.019 61.214 61.300 -0.175 0.000 1.375 249 I CB 1.718 39.581 38.000 -0.228 0.000 1.407 249 I HN 0.040 nan 8.210 nan 0.000 0.516 250 G N 6.742 115.326 108.800 -0.360 0.000 2.673 250 G HA2 0.297 4.258 3.960 0.002 0.000 0.208 250 G HA3 0.297 4.258 3.960 0.002 0.000 0.208 250 G C 0.274 174.702 174.900 -0.786 0.000 1.128 250 G CA 0.282 44.962 45.100 -0.699 0.000 0.805 250 G HN 0.496 nan 8.290 nan 0.000 0.526 251 I N -0.210 120.020 120.570 -0.566 0.000 2.828 251 I HA 0.456 4.627 4.170 0.002 0.000 0.295 251 I C -1.772 174.212 176.117 -0.221 0.000 1.459 251 I CA -1.032 60.049 61.300 -0.364 0.000 1.015 251 I CB 2.646 40.431 38.000 -0.359 0.000 1.345 251 I HN -0.132 nan 8.210 nan 0.000 0.449 252 I N 5.515 126.008 120.570 -0.127 0.000 2.530 252 I HA 0.804 4.975 4.170 0.002 0.000 0.297 252 I C -0.384 175.652 176.117 -0.135 0.000 1.011 252 I CA -0.462 60.797 61.300 -0.069 0.000 1.107 252 I CB 1.950 39.969 38.000 0.031 0.000 1.285 252 I HN 0.603 nan 8.210 nan 0.000 0.436 253 A N 3.917 126.647 122.820 -0.150 0.000 2.515 253 A HA 0.890 5.211 4.320 0.002 0.000 0.298 253 A C -0.892 176.609 177.584 -0.138 0.000 1.059 253 A CA -0.451 51.396 52.037 -0.316 0.000 0.698 253 A CB 2.159 20.993 19.000 -0.277 0.000 1.289 253 A HN 0.579 nan 8.150 nan 0.000 0.404 254 S N -0.315 115.293 115.700 -0.155 0.000 2.611 254 S HA 0.474 4.945 4.470 0.002 0.000 0.268 254 S C 0.223 174.843 174.600 0.033 0.000 1.156 254 S CA 0.079 58.300 58.200 0.034 0.000 0.817 254 S CB 0.883 64.215 63.200 0.221 0.000 1.122 254 S HN 1.481 nan 8.310 nan 0.000 0.466 255 I N 0.044 120.639 120.570 0.040 0.000 3.578 255 I HA 0.443 4.614 4.170 0.002 0.000 0.295 255 I C 0.358 176.526 176.117 0.084 0.000 1.280 255 I CA -0.020 61.305 61.300 0.042 0.000 1.347 255 I CB 0.011 38.019 38.000 0.014 0.000 1.051 255 I HN 0.157 nan 8.210 nan 0.000 0.460 256 R N 2.096 122.667 120.500 0.118 0.000 2.265 256 R HA 0.185 4.526 4.340 0.002 0.000 0.328 256 R C 0.583 176.958 176.300 0.124 0.000 0.969 256 R CA -0.315 55.839 56.100 0.091 0.000 0.832 256 R CB 1.614 31.944 30.300 0.049 0.000 1.139 256 R HN 0.117 nan 8.270 nan 0.000 0.457 257 E N 2.887 123.139 120.200 0.087 0.000 2.171 257 E HA -0.267 4.084 4.350 0.002 0.000 0.197 257 E C 1.374 177.861 176.600 -0.189 0.000 0.997 257 E CA 1.783 58.197 56.400 0.023 0.000 0.810 257 E CB 0.120 29.839 29.700 0.031 0.000 0.738 257 E HN 0.696 nan 8.360 nan 0.000 0.467 258 E N -0.722 119.405 120.200 -0.120 0.000 2.171 258 E HA -0.157 4.194 4.350 0.002 0.000 0.197 258 E C 1.729 178.191 176.600 -0.231 0.000 0.997 258 E CA 1.286 57.598 56.400 -0.147 0.000 0.810 258 E CB -0.005 29.650 29.700 -0.074 0.000 0.738 258 E HN 0.216 nan 8.360 nan 0.000 0.467 259 V N 1.007 120.768 119.914 -0.256 0.000 3.078 259 V HA -0.210 3.911 4.120 0.002 0.000 0.265 259 V C 2.207 177.968 176.094 -0.554 0.000 1.122 259 V CA 1.717 63.876 62.300 -0.235 0.000 1.141 259 V CB -0.504 31.326 31.823 0.011 0.000 0.735 259 V HN 0.273 nan 8.190 nan 0.000 0.498 260 K N 1.334 121.069 120.400 -1.109 0.000 2.152 260 K HA -0.231 4.090 4.320 0.002 0.000 0.206 260 K C 2.289 178.643 176.600 -0.408 0.000 1.048 260 K CA 1.916 57.524 56.287 -1.132 0.000 0.933 260 K CB -0.210 31.721 32.500 -0.948 0.000 0.721 260 K HN 0.475 nan 8.250 nan 0.000 0.447 261 K N 1.096 121.325 120.400 -0.284 0.000 2.097 261 K HA -0.070 4.251 4.320 0.002 0.000 0.205 261 K C 1.889 178.437 176.600 -0.087 0.000 1.050 261 K CA 1.513 57.713 56.287 -0.145 0.000 0.938 261 K CB -0.694 31.737 32.500 -0.115 0.000 0.718 261 K HN 0.156 nan 8.250 nan 0.000 0.442 262 I N 1.117 121.643 120.570 -0.073 0.000 2.179 262 I HA -0.189 3.982 4.170 0.002 0.000 0.242 262 I C 2.946 179.151 176.117 0.147 0.000 1.088 262 I CA 1.591 62.917 61.300 0.043 0.000 1.357 262 I CB -1.259 36.778 38.000 0.063 0.000 1.051 262 I HN 0.417 nan 8.210 nan 0.000 0.409 263 A N 0.880 123.745 122.820 0.074 0.000 1.908 263 A HA -0.239 4.082 4.320 0.002 0.000 0.218 263 A C 1.946 179.593 177.584 0.106 0.000 1.181 263 A CA 2.099 54.217 52.037 0.135 0.000 0.627 263 A CB -0.641 18.458 19.000 0.164 0.000 0.818 263 A HN 0.386 nan 8.150 nan 0.000 0.445 264 D N -0.072 120.341 120.400 0.022 0.000 2.117 264 D HA -0.145 4.496 4.640 0.002 0.000 0.197 264 D C 1.860 178.148 176.300 -0.020 0.000 0.987 264 D CA 1.466 55.466 54.000 -0.000 0.000 0.829 264 D CB -0.538 40.242 40.800 -0.034 0.000 0.961 264 D HN 0.667 nan 8.370 nan 0.000 0.460 265 E N -0.501 119.662 120.200 -0.063 0.000 2.160 265 E HA -0.161 4.190 4.350 0.002 0.000 0.195 265 E C 1.495 177.916 176.600 -0.299 0.000 0.991 265 E CA 0.717 56.998 56.400 -0.198 0.000 0.810 265 E CB -0.178 29.337 29.700 -0.309 0.000 0.742 265 E HN 0.340 nan 8.360 nan 0.000 0.466 266 F N 0.124 120.046 119.950 -0.046 0.000 2.765 266 F HA 0.135 4.663 4.527 0.002 0.000 0.302 266 F C 0.705 176.483 175.800 -0.038 0.000 1.111 266 F CA -0.044 57.924 58.000 -0.053 0.000 1.359 266 F CB 0.125 39.068 39.000 -0.094 0.000 1.097 266 F HN -0.130 nan 8.300 nan 0.000 0.577 267 N N 0.853 119.609 118.700 0.094 0.000 2.756 267 N HA -0.174 4.567 4.740 0.002 0.000 0.248 267 N C -0.905 174.640 175.510 0.058 0.000 1.062 267 N CA 0.847 53.930 53.050 0.054 0.000 0.696 267 N CB -1.177 37.330 38.487 0.033 0.000 0.946 267 N HN 0.188 nan 8.380 nan 0.000 0.548 268 V N -2.787 117.167 119.914 0.067 0.000 3.102 268 V HA 0.695 4.816 4.120 0.002 0.000 0.312 268 V C 0.744 176.855 176.094 0.029 0.000 1.135 268 V CA -1.267 61.044 62.300 0.018 0.000 1.022 268 V CB 1.793 33.597 31.823 -0.033 0.000 1.056 268 V HN 0.154 nan 8.190 nan 0.000 0.436 269 R N 0.975 121.471 120.500 -0.007 0.000 2.679 269 R HA 0.367 4.708 4.340 0.002 0.000 0.268 269 R C -0.962 175.384 176.300 0.077 0.000 1.044 269 R CA 0.121 56.237 56.100 0.027 0.000 1.105 269 R CB 0.335 30.627 30.300 -0.012 0.000 0.989 269 R HN 0.738 nan 8.270 nan 0.000 0.447 270 F N 1.279 121.208 119.950 -0.036 0.000 2.522 270 F HA 0.437 4.965 4.527 0.002 0.000 0.324 270 F C -0.386 175.399 175.800 -0.025 0.000 1.077 270 F CA -1.128 56.851 58.000 -0.035 0.000 0.944 270 F CB 1.445 40.432 39.000 -0.022 0.000 1.175 270 F HN 0.268 nan 8.300 nan 0.000 0.468 271 R N 5.994 125.867 120.500 -1.045 0.000 2.476 271 R HA 0.527 4.868 4.340 0.002 0.000 0.305 271 R C -1.939 173.738 176.300 -1.037 0.000 0.965 271 R CA -0.990 54.650 56.100 -0.767 0.000 0.867 271 R CB 1.364 31.441 30.300 -0.373 0.000 1.176 271 R HN 0.766 nan 8.270 nan 0.000 0.447 272 L N 5.571 126.474 121.223 -0.533 0.000 2.313 272 L HA 0.312 4.653 4.340 0.002 0.000 0.282 272 L C -1.108 175.673 176.870 -0.149 0.000 1.092 272 L CA 0.039 54.760 54.840 -0.200 0.000 0.831 272 L CB 1.435 43.555 42.059 0.102 0.000 1.159 272 L HN 0.355 nan 8.230 nan 0.000 0.442 273 V N 6.587 126.424 119.914 -0.128 0.000 2.398 273 V HA 0.430 4.551 4.120 0.002 0.000 0.286 273 V C 0.140 176.208 176.094 -0.043 0.000 1.026 273 V CA -0.789 61.453 62.300 -0.096 0.000 0.868 273 V CB 1.414 33.160 31.823 -0.128 0.000 0.982 273 V HN 0.933 nan 8.190 nan 0.000 0.443 274 N N 3.118 121.801 118.700 -0.028 0.000 2.478 274 N HA 0.337 5.079 4.740 0.002 0.000 0.275 274 N C 0.376 175.882 175.510 -0.007 0.000 1.221 274 N CA -0.717 52.328 53.050 -0.008 0.000 0.979 274 N CB 2.009 40.497 38.487 0.001 0.000 1.202 274 N HN 0.562 nan 8.380 nan 0.000 0.564 275 E N 0.216 120.417 120.200 0.003 0.000 2.106 275 E HA -0.219 4.132 4.350 0.002 0.000 0.192 275 E C 1.485 178.094 176.600 0.015 0.000 0.984 275 E CA 1.027 57.432 56.400 0.007 0.000 0.806 275 E CB -0.021 29.685 29.700 0.010 0.000 0.750 275 E HN 0.736 nan 8.360 nan 0.000 0.458 276 E N 1.253 121.462 120.200 0.015 0.000 2.130 276 E HA -0.269 4.082 4.350 0.002 0.000 0.196 276 E C 1.766 178.385 176.600 0.031 0.000 0.998 276 E CA 1.353 57.766 56.400 0.022 0.000 0.806 276 E CB 0.098 29.809 29.700 0.018 0.000 0.738 276 E HN 0.251 nan 8.360 nan 0.000 0.459 277 E N -0.250 119.964 120.200 0.022 0.000 2.106 277 E HA -0.161 4.190 4.350 0.002 0.000 0.192 277 E C 2.029 178.657 176.600 0.047 0.000 0.984 277 E CA 0.825 57.243 56.400 0.030 0.000 0.806 277 E CB 0.051 29.750 29.700 -0.001 0.000 0.750 277 E HN 0.354 nan 8.360 nan 0.000 0.458 278 I N 1.197 121.777 120.570 0.018 0.000 2.315 278 I HA -0.208 3.963 4.170 0.002 0.000 0.248 278 I C 1.571 177.737 176.117 0.081 0.000 1.117 278 I CA 1.348 62.660 61.300 0.020 0.000 1.404 278 I CB -0.950 37.046 38.000 -0.007 0.000 1.071 278 I HN 0.118 nan 8.210 nan 0.000 0.419 279 N N 0.783 119.521 118.700 0.064 0.000 2.459 279 N HA -0.113 4.629 4.740 0.002 0.000 0.181 279 N C 0.631 176.188 175.510 0.078 0.000 1.046 279 N CA 0.415 53.503 53.050 0.063 0.000 0.904 279 N CB 0.040 38.551 38.487 0.041 0.000 0.964 279 N HN 0.229 nan 8.380 nan 0.000 0.444 280 N N -0.381 118.379 118.700 0.101 0.000 2.338 280 N HA 0.156 4.897 4.740 0.002 0.000 0.251 280 N C -1.556 174.033 175.510 0.131 0.000 1.199 280 N CA -0.221 52.882 53.050 0.089 0.000 0.879 280 N CB 0.337 38.866 38.487 0.070 0.000 1.159 280 N HN 0.108 nan 8.380 nan 0.000 0.514 281 F N 0.764 120.715 119.950 0.001 0.000 2.507 281 F HA 0.602 5.130 4.527 0.002 0.000 0.325 281 F C -0.901 174.902 175.800 0.004 0.000 1.116 281 F CA -0.885 57.116 58.000 0.000 0.000 0.930 281 F CB 1.284 40.282 39.000 -0.003 0.000 1.146 281 F HN -0.228 nan 8.300 nan 0.000 0.447 282 M N 6.499 125.593 119.600 -0.842 0.000 2.457 282 M HA 0.409 4.890 4.480 0.002 0.000 0.300 282 M C -2.118 173.706 176.300 -0.793 0.000 1.141 282 M CA -0.468 54.508 55.300 -0.540 0.000 0.901 282 M CB 2.057 34.504 32.600 -0.255 0.000 1.687 282 M HN 0.793 nan 8.290 nan 0.000 0.449 283 N N 4.961 123.471 118.700 -0.317 0.000 2.452 283 N HA 0.378 5.119 4.740 0.002 0.000 0.277 283 N C -2.628 172.874 175.510 -0.012 0.000 1.078 283 N CA -0.977 51.988 53.050 -0.141 0.000 0.947 283 N CB 2.735 41.255 38.487 0.056 0.000 1.655 283 N HN 0.351 nan 8.380 nan 0.000 0.490 284 P HA 0.033 nan 4.420 nan 0.000 0.223 284 P C 0.988 178.324 177.300 0.060 0.000 1.151 284 P CA 0.756 63.872 63.100 0.027 0.000 0.787 284 P CB 0.222 31.933 31.700 0.019 0.000 0.788 285 c N -0.544 118.083 118.600 0.045 0.000 2.576 285 c HA 0.174 4.745 4.570 0.002 0.000 0.267 285 c C 1.493 175.595 174.090 0.020 0.000 1.364 285 c CA -0.465 55.873 56.329 0.015 0.000 1.723 285 c CB -1.855 40.639 42.510 -0.027 0.000 1.778 285 c HN 0.147 nan 8.230 nan 0.000 0.572 286 L N 1.564 122.836 121.223 0.082 0.000 2.485 286 L HA 0.077 4.418 4.340 0.002 0.000 0.275 286 L C 0.769 177.700 176.870 0.101 0.000 1.207 286 L CA 0.487 55.383 54.840 0.093 0.000 0.855 286 L CB 0.191 42.333 42.059 0.137 0.000 1.114 286 L HN 0.148 nan 8.230 nan 0.000 0.485 287 T N 3.880 118.478 114.554 0.073 0.000 2.871 287 T HA 0.119 4.470 4.350 0.002 0.000 0.296 287 T C -2.042 172.710 174.700 0.086 0.000 0.998 287 T CA -0.724 61.429 62.100 0.089 0.000 1.162 287 T CB 0.213 69.115 68.868 0.057 0.000 0.947 287 T HN 0.384 nan 8.240 nan 0.000 0.536 288 P HA 0.277 nan 4.420 nan 0.000 0.274 288 P C -2.345 174.973 177.300 0.029 0.000 1.237 288 P CA -1.613 61.525 63.100 0.064 0.000 0.793 288 P CB -0.505 31.216 31.700 0.035 0.000 0.977 289 P HA 0.010 nan 4.420 nan 0.000 0.268 289 P C -0.052 177.254 177.300 0.011 0.000 1.205 289 P CA 0.023 63.138 63.100 0.025 0.000 0.771 289 P CB 0.311 32.030 31.700 0.032 0.000 0.858 290 S N 1.550 117.256 115.700 0.010 0.000 2.546 290 S HA 0.148 4.619 4.470 0.002 0.000 0.290 290 S C 1.731 176.339 174.600 0.013 0.000 1.262 290 S CA 0.381 58.586 58.200 0.008 0.000 1.083 290 S CB -0.161 63.047 63.200 0.013 0.000 0.859 290 S HN 0.559 nan 8.310 nan 0.000 0.495 291 K N 3.859 124.267 120.400 0.013 0.000 2.209 291 K HA -0.003 4.318 4.320 0.002 0.000 0.204 291 K C 1.121 177.735 176.600 0.024 0.000 1.048 291 K CA 1.948 58.246 56.287 0.019 0.000 0.940 291 K CB -1.179 31.336 32.500 0.025 0.000 0.729 291 K HN 0.762 nan 8.250 nan 0.000 0.451 300 G N 0.470 109.275 108.800 0.008 0.000 2.143 300 G HA2 -0.172 3.789 3.960 0.002 0.000 0.248 300 G HA3 -0.172 3.789 3.960 0.002 0.000 0.248 300 G C 1.175 176.059 174.900 -0.027 0.000 0.991 300 G CA 0.984 46.087 45.100 0.004 0.000 0.689 300 G HN 1.581 nan 8.290 nan 0.000 0.522 301 V N 0.198 120.094 119.914 -0.031 0.000 2.453 301 V HA 0.023 4.144 4.120 0.002 0.000 0.247 301 V C 3.158 179.207 176.094 -0.075 0.000 1.048 301 V CA 2.805 65.073 62.300 -0.053 0.000 1.049 301 V CB -0.903 30.900 31.823 -0.034 0.000 0.672 301 V HN 0.862 nan 8.190 nan 0.000 0.457 302 A N 0.070 122.857 122.820 -0.056 0.000 1.858 302 A HA -0.243 4.078 4.320 0.002 0.000 0.216 302 A C 2.202 179.733 177.584 -0.088 0.000 1.190 302 A CA 1.950 53.949 52.037 -0.063 0.000 0.617 302 A CB -0.509 18.464 19.000 -0.045 0.000 0.827 302 A HN 0.595 nan 8.150 nan 0.000 0.443 303 E N -0.300 119.854 120.200 -0.078 0.000 2.051 303 E HA -0.161 4.191 4.350 0.002 0.000 0.192 303 E C 1.985 178.484 176.600 -0.169 0.000 0.991 303 E CA 1.396 57.745 56.400 -0.084 0.000 0.799 303 E CB -0.326 29.354 29.700 -0.034 0.000 0.748 303 E HN 0.714 nan 8.360 nan 0.000 0.449 304 I N 0.925 121.354 120.570 -0.235 0.000 2.286 304 I HA -0.202 3.969 4.170 0.002 0.000 0.245 304 I C 2.410 178.248 176.117 -0.466 0.000 1.104 304 I CA 0.626 61.618 61.300 -0.514 0.000 1.397 304 I CB -0.371 37.350 38.000 -0.464 0.000 1.072 304 I HN -0.014 nan 8.210 nan 0.000 0.417 305 S N 1.406 116.942 115.700 -0.274 0.000 2.365 305 S HA -0.236 4.235 4.470 0.002 0.000 0.225 305 S C 2.347 176.828 174.600 -0.198 0.000 1.039 305 S CA 1.570 59.638 58.200 -0.220 0.000 1.033 305 S CB -0.519 62.586 63.200 -0.157 0.000 0.887 305 S HN 0.560 nan 8.310 nan 0.000 0.447 306 A N 1.336 124.056 122.820 -0.167 0.000 1.892 306 A HA -0.099 4.222 4.320 0.002 0.000 0.218 306 A C 2.194 179.716 177.584 -0.103 0.000 1.188 306 A CA 1.498 53.463 52.037 -0.120 0.000 0.631 306 A CB -0.796 18.144 19.000 -0.099 0.000 0.822 306 A HN 0.444 nan 8.150 nan 0.000 0.447 307 L N -0.935 120.196 121.223 -0.153 0.000 2.007 307 L HA -0.111 4.230 4.340 0.002 0.000 0.205 307 L C 2.534 179.364 176.870 -0.067 0.000 1.073 307 L CA 1.273 56.063 54.840 -0.084 0.000 0.744 307 L CB -0.502 41.532 42.059 -0.041 0.000 0.898 307 L HN 0.348 nan 8.230 nan 0.000 0.435 308 I N 0.088 120.537 120.570 -0.201 0.000 2.151 308 I HA -0.361 3.810 4.170 0.002 0.000 0.243 308 I C 2.733 178.820 176.117 -0.050 0.000 1.080 308 I CA 1.455 62.700 61.300 -0.091 0.000 1.339 308 I CB -0.450 37.451 38.000 -0.166 0.000 1.039 308 I HN 0.251 nan 8.210 nan 0.000 0.409 309 A N 0.596 123.369 122.820 -0.078 0.000 1.972 309 A HA -0.109 4.212 4.320 0.002 0.000 0.219 309 A C 2.398 180.028 177.584 0.076 0.000 1.169 309 A CA 1.716 53.735 52.037 -0.029 0.000 0.635 309 A CB -1.309 17.641 19.000 -0.084 0.000 0.810 309 A HN 0.494 nan 8.150 nan 0.000 0.446 310 G N -1.246 107.590 108.800 0.060 0.000 2.443 310 G HA2 0.362 4.323 3.960 0.002 0.000 0.219 310 G HA3 0.362 4.323 3.960 0.002 0.000 0.219 310 G C 1.062 175.959 174.900 -0.004 0.000 1.131 310 G CA 0.816 45.977 45.100 0.101 0.000 0.775 310 G HN 1.740 nan 8.290 nan 0.000 0.547 311 G N -2.026 106.771 108.800 -0.005 0.000 2.549 311 G HA2 0.427 4.388 3.960 0.002 0.000 0.404 311 G HA3 0.427 4.388 3.960 0.002 0.000 0.404 311 G C -0.100 174.797 174.900 -0.006 0.000 1.292 311 G CA 0.159 45.236 45.100 -0.037 0.000 0.935 311 G HN 1.151 nan 8.290 nan 0.000 0.512 312 R N -0.083 120.406 120.500 -0.019 0.000 2.491 312 R HA 0.598 4.940 4.340 0.002 0.000 0.283 312 R C 1.274 177.570 176.300 -0.008 0.000 1.072 312 R CA 0.950 57.049 56.100 -0.002 0.000 1.048 312 R CB -0.594 29.699 30.300 -0.013 0.000 0.983 312 R HN 2.082 nan 8.270 nan 0.000 0.450 313 N N -0.898 117.807 118.700 0.009 0.000 2.965 313 N HA -0.165 4.576 4.740 0.002 0.000 0.232 313 N C 0.251 175.769 175.510 0.013 0.000 0.913 313 N CA 1.488 54.542 53.050 0.006 0.000 0.981 313 N CB -1.737 36.745 38.487 -0.007 0.000 1.077 313 N HN 0.908 nan 8.380 nan 0.000 0.589 314 S N 0.812 116.524 115.700 0.020 0.000 2.558 314 S HA 0.404 4.875 4.470 0.002 0.000 0.293 314 S C 0.398 175.025 174.600 0.045 0.000 1.292 314 S CA 0.924 59.142 58.200 0.030 0.000 1.063 314 S CB 0.373 63.597 63.200 0.040 0.000 0.831 314 S HN 0.549 nan 8.310 nan 0.000 0.499 315 K N 3.817 124.239 120.400 0.037 0.000 2.316 315 K HA 0.647 4.968 4.320 0.002 0.000 0.251 315 K C -0.762 175.858 176.600 0.032 0.000 0.934 315 K CA -0.842 55.467 56.287 0.038 0.000 0.802 315 K CB 1.131 33.650 32.500 0.031 0.000 1.171 315 K HN 0.660 nan 8.250 nan 0.000 0.426 316 L N 2.514 123.754 121.223 0.028 0.000 2.455 316 L HA 0.312 4.653 4.340 0.002 0.000 0.272 316 L C 0.862 177.744 176.870 0.019 0.000 1.174 316 L CA 0.030 54.877 54.840 0.012 0.000 0.869 316 L CB 0.073 42.131 42.059 -0.001 0.000 1.130 316 L HN 0.846 nan 8.230 nan 0.000 0.474 317 I N 3.829 124.409 120.570 0.017 0.000 3.443 317 I HA 0.115 4.286 4.170 0.002 0.000 0.277 317 I C -0.353 175.805 176.117 0.069 0.000 1.169 317 I CA 0.024 61.355 61.300 0.052 0.000 1.419 317 I CB 0.337 38.338 38.000 0.001 0.000 1.331 317 I HN 0.376 nan 8.210 nan 0.000 0.458 318 L N 1.743 122.960 121.223 -0.011 0.000 2.342 318 L HA 0.427 4.768 4.340 0.002 0.000 0.276 318 L C 0.147 177.012 176.870 -0.008 0.000 0.997 318 L CA -0.349 54.487 54.840 -0.007 0.000 0.838 318 L CB 1.142 43.129 42.059 -0.120 0.000 1.224 318 L HN 0.026 nan 8.230 nan 0.000 0.416 319 R N 3.923 124.434 120.500 0.018 0.000 2.590 319 R HA 0.122 4.463 4.340 0.002 0.000 0.274 319 R C -0.020 176.285 176.300 0.008 0.000 1.061 319 R CA -0.313 55.787 56.100 -0.001 0.000 1.081 319 R CB 0.537 30.834 30.300 -0.005 0.000 0.984 319 R HN 0.726 nan 8.270 nan 0.000 0.448 320 K N 4.260 124.660 120.400 -0.000 0.000 2.543 320 K HA -0.096 4.225 4.320 0.002 0.000 0.279 320 K C -0.855 175.752 176.600 0.011 0.000 1.001 320 K CA 0.713 56.999 56.287 -0.002 0.000 1.088 320 K CB 0.257 32.757 32.500 -0.000 0.000 0.863 320 K HN 0.470 nan 8.250 nan 0.000 0.488 321 I N 2.807 123.378 120.570 0.002 0.000 2.785 321 I HA 0.330 4.501 4.170 0.002 0.000 0.302 321 I C -0.162 175.957 176.117 0.003 0.000 1.069 321 I CA -1.240 60.067 61.300 0.011 0.000 1.045 321 I CB 2.099 40.104 38.000 0.009 0.000 1.236 321 I HN 0.803 nan 8.210 nan 0.000 0.429 322 A N 4.811 127.636 122.820 0.008 0.000 2.322 322 A HA 0.582 4.903 4.320 0.002 0.000 0.269 322 A C 0.505 178.090 177.584 0.002 0.000 1.094 322 A CA -0.075 51.964 52.037 0.004 0.000 0.807 322 A CB 0.415 19.419 19.000 0.006 0.000 1.047 322 A HN 0.753 nan 8.150 nan 0.000 0.487 323 I N 0.127 120.697 120.570 0.000 0.000 3.445 323 I HA 0.357 4.528 4.170 0.002 0.000 0.288 323 I C 1.272 177.390 176.117 0.002 0.000 1.198 323 I CA 1.323 62.625 61.300 0.002 0.000 1.417 323 I CB 0.144 38.146 38.000 0.002 0.000 1.205 323 I HN 0.835 nan 8.210 nan 0.000 0.448 324 S N 0.208 115.908 115.700 0.001 0.000 2.654 324 S HA 0.605 5.076 4.470 0.002 0.000 0.267 324 S C 0.832 175.433 174.600 0.001 0.000 1.151 324 S CA -0.043 58.157 58.200 0.000 0.000 0.873 324 S CB 0.142 63.342 63.200 0.001 0.000 1.181 324 S HN -0.098 nan 8.310 nan 0.000 0.489 325 R N -0.468 120.032 120.500 0.001 0.000 2.193 325 R HA 0.212 4.553 4.340 0.002 0.000 0.229 325 R C 1.604 177.905 176.300 0.002 0.000 1.110 325 R CA 2.582 58.683 56.100 0.002 0.000 0.988 325 R CB -2.138 28.163 30.300 0.002 0.000 0.871 325 R HN 1.852 nan 8.270 nan 0.000 0.458 326 N N -0.672 118.030 118.700 0.002 0.000 2.205 326 N HA 0.300 5.041 4.740 0.002 0.000 0.201 326 N C 0.140 175.652 175.510 0.002 0.000 1.128 326 N CA 0.448 53.499 53.050 0.003 0.000 0.867 326 N CB 0.795 39.283 38.487 0.003 0.000 0.996 326 N HN 0.390 nan 8.380 nan 0.000 0.503 327 S N 0.257 115.958 115.700 0.001 0.000 2.672 327 S HA 0.613 5.084 4.470 0.002 0.000 0.291 327 S C -0.449 174.149 174.600 -0.003 0.000 1.145 327 S CA -0.477 57.723 58.200 -0.000 0.000 1.013 327 S CB 1.571 64.772 63.200 0.001 0.000 1.017 327 S HN 0.661 nan 8.310 nan 0.000 0.487 328 T N 0.580 115.129 114.554 -0.007 0.000 2.916 328 T HA 0.847 5.198 4.350 0.002 0.000 0.292 328 T C -0.626 174.060 174.700 -0.023 0.000 1.055 328 T CA -0.785 61.308 62.100 -0.012 0.000 1.009 328 T CB 1.570 70.432 68.868 -0.010 0.000 1.118 328 T HN 0.539 nan 8.240 nan 0.000 0.497 329 I N 0.612 121.165 120.570 -0.030 0.000 2.619 329 I HA 0.760 4.931 4.170 0.002 0.000 0.292 329 I C -1.251 174.834 176.117 -0.053 0.000 1.100 329 I CA -0.800 60.471 61.300 -0.048 0.000 1.043 329 I CB 1.662 39.627 38.000 -0.058 0.000 1.239 329 I HN 1.177 nan 8.210 nan 0.000 0.420 330 A N 6.038 128.818 122.820 -0.067 0.000 2.556 330 A HA 0.873 5.194 4.320 0.002 0.000 0.294 330 A C -1.863 175.667 177.584 -0.090 0.000 1.091 330 A CA -0.567 51.429 52.037 -0.068 0.000 0.704 330 A CB 1.992 20.958 19.000 -0.056 0.000 1.300 330 A HN 0.451 nan 8.150 nan 0.000 0.406 331 V N 0.313 120.173 119.914 -0.090 0.000 2.656 331 V HA 0.830 4.951 4.120 0.002 0.000 0.307 331 V C 0.316 176.371 176.094 -0.066 0.000 1.051 331 V CA -0.026 62.213 62.300 -0.102 0.000 0.893 331 V CB 1.305 33.038 31.823 -0.150 0.000 0.999 331 V HN 1.580 nan 8.190 nan 0.000 0.426 332 A N 2.413 125.203 122.820 -0.049 0.000 2.485 332 A HA 0.940 5.261 4.320 0.002 0.000 0.292 332 A C 0.074 177.663 177.584 0.009 0.000 1.147 332 A CA -0.376 51.653 52.037 -0.014 0.000 0.750 332 A CB 1.674 20.670 19.000 -0.007 0.000 1.331 332 A HN 0.961 nan 8.150 nan 0.000 0.419 333 T N -1.616 112.957 114.554 0.031 0.000 2.913 333 T HA 0.409 4.760 4.350 0.002 0.000 0.297 333 T C -0.583 174.178 174.700 0.102 0.000 1.029 333 T CA 0.116 62.249 62.100 0.056 0.000 1.104 333 T CB 0.408 69.301 68.868 0.043 0.000 0.964 333 T HN 0.683 nan 8.240 nan 0.000 0.532 334 Y N 2.099 122.384 120.300 -0.025 0.000 2.417 334 Y HA 0.392 4.943 4.550 0.002 0.000 0.336 334 Y C 0.050 175.942 175.900 -0.012 0.000 0.961 334 Y CA -1.221 56.864 58.100 -0.026 0.000 1.215 334 Y CB 0.365 38.805 38.460 -0.033 0.000 1.120 334 Y HN 0.708 nan 8.280 nan 0.000 0.499 335 E N 0.000 119.978 120.200 -0.370 0.000 2.725 335 E HA 0.000 4.351 4.350 0.002 0.000 0.291 335 E CA 0.000 56.227 56.400 -0.288 0.000 0.976 335 E CB 0.000 29.612 29.700 -0.147 0.000 0.812 335 E HN 0.000 nan 8.360 nan 0.000 0.440